GENERAL INFO
Title:
000066528
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39371
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 6 N 2 O 4 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:
-1191.85684452
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5547
-4.4540
-1.4492
4.7166
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.6431
-101.4890
-107.7042
2.9778
-9.1645
-1.6481
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1191.85686611
Eh
Zero-point correction
0.145061
Eh
Thermal correction to Energy
0.159679
Eh
Thermal correction to Enthalpy
0.160623
Eh
Thermal correction to Gibbs Free Energy
0.103487
Eh
Sum of electronic and zero-point Energies
-1191.711805
Eh
Sum of electronic and thermal Energies
-1191.697187
Eh
Sum of electronic and thermal Enthalpies
-1191.696243
Eh
Sum of electronic and thermal Free Energies
-1191.753379
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.2805
71.7166
115.5121
137.2002
144.8103
174.3218
180.5824
201.2155
229.3764
245.3806
287.0018
290.6770
304.5732
322.1362
351.4206
410.6473
427.1186
428.5135
479.7049
509.6226
540.6899
570.7861
581.0883
621.1926
655.0199
701.9794
707.2017
731.9383
781.4471
805.7552
811.4138
833.5637
876.3165
897.3755
902.5580
965.8845
973.4924
1004.0032
1005.2419
1040.2420
1048.8732
1092.2348
1159.2596
1171.8589
1190.7487
1268.7860
1290.6126
1333.3327
1374.1985
1414.7363
1435.3761
1452.6344
1487.8324
1516.3049
1557.0486
1586.0230
1631.5700
3143.4918
3156.3287
3169.2012
3174.0574
3181.4998
3478.2538
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1796
4.4976
1.4096
4.7168
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.6656
-101.9561
-108.2838
-5.9700
9.1034
0.0708
Report data
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