GENERAL INFO
Title:
000112953
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87829
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 14 Cl 1 N 1 O 2 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:
-1718.12322599
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.8797
2.6260
0.8290
13.1708
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.7073
-127.3429
-152.5669
9.4044
0.9116
-0.5839
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1718.12322563
Eh
Zero-point correction
0.265727
Eh
Thermal correction to Energy
0.286230
Eh
Thermal correction to Enthalpy
0.287174
Eh
Thermal correction to Gibbs Free Energy
0.213553
Eh
Sum of electronic and zero-point Energies
-1717.857498
Eh
Sum of electronic and thermal Energies
-1717.836996
Eh
Sum of electronic and thermal Enthalpies
-1717.836052
Eh
Sum of electronic and thermal Free Energies
-1717.909672
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9688
27.0726
32.6720
42.1544
54.8134
62.4569
93.7703
104.4840
140.2213
168.8628
179.5597
193.1699
212.0995
220.0333
230.4837
270.8133
317.1105
319.6219
333.4430
365.5573
400.8072
404.1555
411.2033
422.3683
434.2707
474.0931
495.1526
504.9600
525.5578
534.5668
558.1629
589.6670
630.7877
639.0602
659.4132
706.1050
730.6649
768.2423
774.2989
788.0050
811.7147
817.8027
819.3731
822.8369
836.5428
851.8025
896.1307
905.9858
914.3672
947.2952
953.1095
959.7492
969.6791
970.3134
978.7689
990.5178
1007.0789
1046.7591
1048.0714
1128.9035
1139.5445
1161.9727
1191.7284
1195.9454
1226.1769
1227.3881
1248.9066
1273.6093
1279.6530
1317.7919
1343.6103
1364.5743
1398.6429
1400.9248
1421.4002
1429.7541
1447.0402
1463.1956
1469.0152
1473.6560
1488.0688
1509.3752
1532.0032
1574.1204
1592.0706
1593.8529
1622.2856
1637.2272
2975.7387
3056.6947
3086.4694
3117.4127
3121.1069
3127.9401
3141.7575
3142.0421
3149.6720
3151.4079
3159.0887
3166.6295
3172.0480
3531.4859
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.9447
2.4208
-0.2325
13.1712
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.0244
-126.7522
-152.1820
-5.0313
-2.1043
2.6699
Report data
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