GENERAL INFO
Title:
000113250
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87686
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 21 N 5 O 4 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:
-2181.46189180
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.2093
-0.2246
-3.4853
8.9213
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-253.5725
-220.8180
-197.2577
52.5809
-45.1604
1.3165
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2181.46185390
Eh
Zero-point correction
0.389277
Eh
Thermal correction to Energy
0.421839
Eh
Thermal correction to Enthalpy
0.422784
Eh
Thermal correction to Gibbs Free Energy
0.317192
Eh
Sum of electronic and zero-point Energies
-2181.072577
Eh
Sum of electronic and thermal Energies
-2181.040014
Eh
Sum of electronic and thermal Enthalpies
-2181.039070
Eh
Sum of electronic and thermal Free Energies
-2181.144662
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9161
11.2436
17.8710
19.6767
22.2238
27.8062
33.8002
38.4828
44.7462
47.2671
69.1384
74.6146
86.0771
97.6956
104.6604
108.2422
128.3972
151.6203
157.4751
166.3469
182.8445
187.3992
196.6016
206.4350
232.5052
243.1578
252.4929
269.9078
293.7943
305.9819
322.2977
333.4258
367.5333
368.9348
386.7532
394.8716
402.1604
408.0919
413.6533
437.8564
444.0360
446.9624
468.7435
480.5187
501.3090
513.3905
530.1233
552.1752
564.1269
579.7087
588.5884
602.7290
616.5955
618.7718
628.6587
637.5101
685.9699
706.9949
743.9224
745.7239
750.8843
761.8408
771.1859
787.3846
808.6236
834.9498
838.6922
842.2061
861.0437
886.3756
900.1680
913.0069
915.8824
943.0671
966.6290
969.3491
971.6351
973.0482
986.0478
986.7779
994.1408
1001.1175
1007.5339
1020.3128
1023.1394
1042.1952
1043.3182
1045.2035
1067.6638
1098.8388
1124.2637
1127.9191
1167.7472
1176.0757
1191.4652
1216.7848
1230.5628
1243.2295
1247.2045
1270.2670
1279.4675
1283.1317
1288.6833
1301.4710
1305.5200
1312.9573
1348.3801
1355.1660
1361.1643
1365.6095
1375.9601
1387.4498
1390.7916
1395.5793
1407.9671
1420.2948
1420.9665
1438.7702
1451.2352
1452.7969
1453.8408
1454.0743
1461.3803
1483.3990
1500.6498
1515.5494
1544.8746
1548.4155
1591.9057
1621.0413
1651.6670
2199.7474
3004.7428
3007.5542
3011.2163
3028.0826
3029.4389
3034.0960
3059.2996
3073.9271
3100.2872
3100.5905
3118.2934
3141.7053
3152.9717
3153.0929
3153.8998
3153.9692
3172.0305
3176.3246
3179.1577
3180.3237
3183.5501
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.1659
-0.0074
-3.5945
8.9220
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.2438
-217.6744
-199.0362
54.7094
-38.0906
-2.9038
Report data
This HTML file