GENERAL INFO
Title:
000063687
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40499
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 19 Br 2 N 5 O 2 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:
-2056.92614069
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2010
3.7834
-1.0224
4.0990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-225.8546
-218.2199
-223.4973
-5.9596
6.9268
-2.1565
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.92621524
Eh
Zero-point correction
0.365128
Eh
Thermal correction to Energy
0.396845
Eh
Thermal correction to Enthalpy
0.397789
Eh
Thermal correction to Gibbs Free Energy
0.295310
Eh
Sum of electronic and zero-point Energies
-2056.561088
Eh
Sum of electronic and thermal Energies
-2056.529370
Eh
Sum of electronic and thermal Enthalpies
-2056.528426
Eh
Sum of electronic and thermal Free Energies
-2056.630905
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.3276
10.9448
18.8631
21.5242
29.9156
34.8489
45.9732
48.4420
55.1049
93.4887
96.8078
105.6846
107.7622
113.0850
126.6605
146.0681
167.3578
171.3146
177.8157
181.2517
184.3920
193.6191
196.9134
204.0439
210.5145
245.1182
272.7962
277.4125
288.2809
300.5101
311.8144
350.8745
353.9181
359.5356
367.9853
373.7019
387.4997
419.5866
441.2403
456.0626
480.2849
481.2607
494.9970
500.9277
530.8994
540.5154
549.6313
557.2904
559.7164
572.0595
579.5849
586.0894
605.7599
618.4138
630.0247
661.9278
674.8989
705.9026
709.6494
717.8271
733.8754
750.7471
784.4156
799.0926
812.4392
828.9177
837.9047
844.7495
852.3061
890.2581
919.5405
920.3246
927.8609
928.0728
951.9909
965.4251
969.8996
979.8102
998.9492
1011.3563
1032.0067
1041.7234
1049.6694
1050.2394
1058.7193
1068.0564
1086.4572
1097.5141
1147.1778
1152.2379
1158.3514
1172.7954
1199.2381
1200.2937
1204.3737
1211.8303
1253.5049
1256.0122
1264.3334
1273.9032
1279.2438
1303.3948
1315.0692
1325.6951
1357.8564
1370.8932
1377.7645
1384.9634
1389.0248
1397.4327
1398.1997
1407.4822
1416.1759
1443.0557
1443.7795
1452.0525
1452.5507
1461.6939
1471.7311
1482.8442
1491.3354
1514.9038
1528.9412
1579.8193
1582.9795
1590.9861
1622.3257
1627.3513
2883.4331
2949.2886
2997.7191
3011.1410
3017.2027
3025.5149
3059.7398
3080.6480
3083.8712
3115.7432
3126.7029
3140.4216
3143.8121
3147.4838
3163.2642
3176.9220
3180.0649
3521.0865
3578.7456
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2226
2.5783
-2.9427
4.0990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-221.3900
-221.7537
-220.7128
-4.6255
13.4309
-3.8051
Report data
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