GENERAL INFO
Title:
000105946
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86571
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 N 3 O 6 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:
-2027.18634688
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.0975
-0.1076
-2.6900
13.3713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.0623
-168.8719
-180.1398
-6.8464
17.0765
-0.7016
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2027.18631612
Eh
Zero-point correction
0.268369
Eh
Thermal correction to Energy
0.294930
Eh
Thermal correction to Enthalpy
0.295875
Eh
Thermal correction to Gibbs Free Energy
0.208869
Eh
Sum of electronic and zero-point Energies
-2026.917947
Eh
Sum of electronic and thermal Energies
-2026.891386
Eh
Sum of electronic and thermal Enthalpies
-2026.890442
Eh
Sum of electronic and thermal Free Energies
-2026.977448
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2558
17.5260
25.7446
34.8346
37.4156
64.0988
76.2058
82.8718
102.0484
113.0658
139.7118
148.2398
165.5713
167.1274
173.0771
195.9457
205.0549
205.2991
228.0022
236.9259
271.1853
283.8164
289.5499
312.7539
322.0389
326.9865
334.9555
343.6506
376.1710
377.3840
407.0980
420.3343
423.5786
435.6335
442.1531
446.4902
467.2846
484.7358
520.7316
526.8809
530.7639
540.8717
575.5924
587.7339
595.6744
608.0968
632.7202
659.5081
663.7518
743.6662
751.7754
779.5050
798.1807
811.4240
816.7348
831.5222
835.9986
844.2688
866.3823
867.0412
904.3681
912.5469
919.2297
961.4870
963.6616
967.2739
968.2257
974.2615
986.1757
987.5240
992.6106
1019.0550
1047.7033
1051.4675
1077.4003
1115.0993
1127.0451
1148.2010
1164.1859
1180.9699
1215.3524
1261.1940
1274.7126
1299.6621
1314.6006
1331.9780
1335.4516
1386.4812
1395.5366
1415.4069
1421.5605
1427.1361
1466.2564
1500.3751
1506.5081
1559.4704
1567.9744
1586.6311
1611.6783
1628.5910
1648.7984
3126.0872
3131.9317
3147.0284
3149.1421
3157.1954
3159.2598
3164.2620
3168.7519
3181.3304
3477.6168
3479.2661
3552.8424
3692.1037
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.0651
-0.2121
2.8383
13.3715
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.0351
-169.1350
-180.6396
4.6717
-15.3048
-0.3568
Report data
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