GENERAL INFO
Title:
000066507
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39400
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 8 Br 1 N 1 O 8 S 2
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:
-2002.42925117
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2788
-4.0607
0.3473
4.6693
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-187.9773
-185.6531
-178.0364
32.7391
11.0163
-1.3998
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2002.42922668
Eh
Zero-point correction
0.202941
Eh
Thermal correction to Energy
0.227465
Eh
Thermal correction to Enthalpy
0.228410
Eh
Thermal correction to Gibbs Free Energy
0.147588
Eh
Sum of electronic and zero-point Energies
-2002.226285
Eh
Sum of electronic and thermal Energies
-2002.201761
Eh
Sum of electronic and thermal Enthalpies
-2002.200817
Eh
Sum of electronic and thermal Free Energies
-2002.281638
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8523
25.8180
36.7263
50.5140
72.2659
94.6157
95.1316
116.3829
124.1644
144.2421
150.1405
164.1601
183.0308
184.5605
197.2001
209.9556
228.2803
236.3554
243.6231
263.9417
284.3011
284.9443
311.6306
312.6786
330.7369
348.8183
358.1041
374.3022
384.6654
403.9988
421.7897
432.1799
443.6471
447.7378
480.5201
500.0734
504.9846
528.0426
552.1541
577.6241
601.1455
617.1032
639.2020
666.0305
676.1827
686.0780
715.0320
749.7285
757.2741
770.7556
786.9671
819.8386
821.4751
839.0233
850.3064
876.0981
881.1051
919.0252
926.5922
957.7897
958.2935
973.3547
1011.8124
1018.9444
1050.6604
1064.8017
1088.5896
1109.3175
1165.1761
1176.7650
1192.3504
1205.4253
1272.9179
1290.6758
1332.9347
1375.2197
1380.1377
1392.9052
1426.7255
1433.2922
1448.3782
1494.3331
1515.2579
1549.6292
1563.7099
1593.4228
1599.7700
1620.4172
3145.3887
3151.8687
3161.9817
3178.7610
3206.0702
3311.3535
3462.9343
3472.7708
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0998
3.4861
0.2003
4.6693
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-203.2461
-173.4932
-178.6254
30.9707
-11.9822
-0.5761
Report data
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