GENERAL INFO
Title:
000107463
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85023
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 6 Cl 1 N 2 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1576.44767143
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.4196
-4.9671
0.3338
10.6542
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.6103
-78.6756
-113.7300
-11.8965
-0.2157
-0.7445
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1576.44759377
Eh
Zero-point correction
0.144333
Eh
Thermal correction to Energy
0.159941
Eh
Thermal correction to Enthalpy
0.160886
Eh
Thermal correction to Gibbs Free Energy
0.100477
Eh
Sum of electronic and zero-point Energies
-1576.303261
Eh
Sum of electronic and thermal Energies
-1576.287652
Eh
Sum of electronic and thermal Enthalpies
-1576.286708
Eh
Sum of electronic and thermal Free Energies
-1576.347117
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.5732
48.4995
78.8216
90.4994
115.6768
153.9653
170.2777
182.6676
209.3615
225.6333
241.6054
248.6957
265.3149
320.4650
382.5611
393.4986
403.0789
421.1481
440.1559
441.1906
485.9202
491.4382
538.9383
555.5184
580.1054
629.9273
666.7078
672.4632
745.4125
759.5010
814.2322
823.9679
840.8630
845.9894
912.1339
941.6082
962.0183
974.3333
1006.8676
1074.8266
1076.0103
1127.4908
1181.1485
1210.7098
1224.2176
1260.9801
1274.6971
1368.8828
1389.1325
1419.7036
1432.9111
1445.6173
1491.1305
1551.0217
1587.0319
1613.9149
2101.7968
3127.7624
3151.5492
3172.3571
3186.0348
3190.0537
3582.0872
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.3087
4.3344
0.4271
13.0565
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.6566
-74.9980
-113.5041
-7.1898
-0.7026
3.2130
Report data
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