GENERAL INFO
Title:
000117153
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89741
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 N 3 O 3 S 1
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:
-1403.94130054
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.2626
2.8915
-0.6680
11.6470
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.0797
-137.2196
-143.3479
16.0623
3.1321
-9.2823
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1403.94124537
Eh
Zero-point correction
0.259195
Eh
Thermal correction to Energy
0.280029
Eh
Thermal correction to Enthalpy
0.280973
Eh
Thermal correction to Gibbs Free Energy
0.207439
Eh
Sum of electronic and zero-point Energies
-1403.682050
Eh
Sum of electronic and thermal Energies
-1403.661216
Eh
Sum of electronic and thermal Enthalpies
-1403.660272
Eh
Sum of electronic and thermal Free Energies
-1403.733806
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.0473
25.8859
41.7731
46.5690
69.5151
97.4671
130.9494
144.5710
164.3532
167.3385
171.0175
194.5223
199.1288
230.9385
242.2668
270.8123
301.4665
323.4253
353.4239
360.8854
387.8225
412.9401
417.3683
428.2809
435.0031
435.7254
462.9908
470.4195
472.2153
509.9149
525.2714
540.1934
552.9586
576.8349
604.4548
633.1554
646.0467
660.2444
736.7937
742.7005
777.1668
783.3272
813.9443
816.0777
818.0194
826.7458
842.9718
871.3702
872.5926
897.1043
903.7958
956.6497
966.7910
978.0814
981.8684
987.0094
991.6836
1007.0243
1014.9713
1021.8041
1036.0611
1044.7946
1119.9898
1125.3068
1145.4272
1163.4904
1173.0879
1189.3787
1197.8321
1245.6647
1278.4367
1298.6768
1329.3668
1331.9301
1360.7168
1376.3345
1393.1602
1404.4873
1431.8906
1440.2084
1464.8009
1500.3453
1507.8258
1559.3376
1563.3062
1576.8583
1625.6146
1627.8091
1648.5565
3124.0673
3132.0034
3135.6222
3152.0809
3153.5749
3163.4866
3170.2913
3173.9624
3177.3740
3180.9790
3477.1984
3553.6013
3692.9904
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.2957
2.5065
1.3285
11.6464
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.9473
-129.1439
-150.7672
10.0877
10.5071
-0.7499
Report data
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