GENERAL INFO
Title:
000110140
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89105
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 13 Cl 2 N 7 O 10 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3656.64953426
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.9242
10.9146
4.5305
13.2193
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-346.7636
-260.6637
-284.5380
27.2007
15.9718
8.9222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3656.64955894
Eh
Zero-point correction
0.332857
Eh
Thermal correction to Energy
0.373125
Eh
Thermal correction to Enthalpy
0.374069
Eh
Thermal correction to Gibbs Free Energy
0.250441
Eh
Sum of electronic and zero-point Energies
-3656.316702
Eh
Sum of electronic and thermal Energies
-3656.276434
Eh
Sum of electronic and thermal Enthalpies
-3656.275490
Eh
Sum of electronic and thermal Free Energies
-3656.399118
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.1497
6.3799
8.2238
16.9316
18.3527
26.2504
32.8379
38.8775
44.6596
49.0122
53.8269
60.1539
71.2713
73.4393
83.1603
94.6124
99.6861
107.1067
112.3103
124.4450
135.7191
144.9284
162.4997
168.7822
174.1367
182.4084
190.9954
205.7455
219.3450
229.4367
236.0077
252.3617
262.5855
273.3541
282.5062
293.5027
300.7659
309.1851
316.9202
321.6909
324.7831
329.0024
337.8713
345.1257
355.4850
368.2397
373.3085
387.8325
398.1554
413.2391
413.7596
418.0299
426.7339
432.3084
444.2332
476.6769
488.1730
493.8360
508.1840
521.0782
545.5011
563.0535
576.0022
576.9678
593.0198
600.3122
615.3299
618.0373
625.0902
639.0763
650.6354
660.3777
669.3771
686.2340
707.0123
715.1477
725.5003
735.5947
746.8493
754.9379
759.0096
777.9794
813.7586
831.5445
834.5662
848.4477
850.7933
862.9344
869.7398
884.1810
889.0466
907.7530
914.7386
933.2644
959.1016
960.8294
967.8352
977.7746
986.8929
990.3208
992.1076
999.2196
1006.8532
1012.7120
1029.7706
1034.5338
1048.6610
1063.1216
1069.4935
1094.3007
1110.6703
1119.6017
1128.0729
1133.7840
1137.3347
1183.0492
1190.3184
1202.2043
1209.9773
1235.6784
1266.9449
1270.1968
1283.4833
1298.7886
1303.3835
1305.1306
1310.4908
1347.5149
1373.4740
1391.2777
1395.1473
1415.1188
1428.5679
1457.5569
1465.4730
1477.1261
1479.9763
1516.2771
1528.2370
1562.0590
1594.9837
1595.7108
1609.3998
1624.5309
1661.3000
1674.6632
2697.0783
3025.4692
3135.7963
3146.9660
3166.0825
3166.8783
3168.8325
3175.0917
3196.1203
3199.6427
3479.3602
3511.1100
3530.4306
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2275
9.7013
6.4694
13.2193
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-347.2497
-263.1780
-279.2735
25.1713
21.2595
14.0247
Report data
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