GENERAL INFO
Title:
000292580
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181078
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C16H12N2O8S2
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:
-2122.39034175
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0192
-0.0123
-3.5308
3.5309
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.7678
-184.6299
-179.5064
-24.6987
0.2023
0.0526
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2122.39031897
Eh
Zero-point correction
0.263513
Eh
Thermal correction to Energy
0.291387
Eh
Thermal correction to Enthalpy
0.292331
Eh
Thermal correction to Gibbs Free Energy
0.200143
Eh
Sum of electronic and zero-point Energies
-2122.126806
Eh
Sum of electronic and thermal Energies
-2122.098932
Eh
Sum of electronic and thermal Enthalpies
-2122.097988
Eh
Sum of electronic and thermal Free Energies
-2122.190176
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.8641
17.2716
31.0255
34.8823
42.2999
48.8766
49.5670
64.4684
73.5220
86.1835
96.8720
101.0782
109.7884
113.4863
115.3528
133.0619
138.1176
170.6049
170.9355
188.4981
195.2988
241.6803
244.8301
261.8844
277.7688
295.1552
300.7860
314.2086
314.6601
350.5711
351.4447
378.8077
407.4377
410.6335
466.4234
468.1699
494.3259
494.4743
504.9895
506.9771
580.8995
581.3423
646.9278
647.0147
667.7481
668.1357
697.8775
698.5575
735.5156
735.7973
744.8261
745.1576
755.0355
755.2428
833.2672
833.5993
861.6945
862.9422
943.9847
944.1537
956.1900
956.3261
996.3251
996.4533
1017.1715
1019.3844
1088.9416
1090.3653
1108.8865
1110.3808
1116.0562
1116.0780
1141.7556
1142.4344
1151.8089
1152.1679
1215.4519
1216.7358
1233.4648
1233.6537
1270.7053
1272.5359
1361.5896
1364.5151
1370.3960
1377.0690
1402.1243
1405.4253
1424.5600
1424.6271
1453.0847
1453.0989
1456.7612
1458.0227
1462.5159
1462.5363
1556.0874
1557.2812
1599.0410
1600.4490
1628.0384
1629.0081
3008.4501
3008.5089
3111.9793
3112.0566
3155.0671
3155.0984
3162.9440
3163.0183
3173.8581
3173.9856
3188.5785
3188.6481
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0187
3.5305
-0.0217
3.5306
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.6054
-179.7198
-187.7966
-0.0055
-18.8938
-0.0011
Report data
This HTML file