GENERAL INFO
Title:
000063873
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40339
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 N 4 O 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:
-720.867275549
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7542
-0.1825
1.3359
2.2125
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.8693
-99.5133
-93.9246
1.5843
3.1333
5.7935
JOB
|
Energies
Energy
Value
Units
SCF Done:
-720.867232792
Eh
Zero-point correction
0.242360
Eh
Thermal correction to Energy
0.256981
Eh
Thermal correction to Enthalpy
0.257925
Eh
Thermal correction to Gibbs Free Energy
0.199462
Eh
Sum of electronic and zero-point Energies
-720.624873
Eh
Sum of electronic and thermal Energies
-720.610252
Eh
Sum of electronic and thermal Enthalpies
-720.609307
Eh
Sum of electronic and thermal Free Energies
-720.667771
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.0647
40.4404
66.9590
79.9353
109.7882
131.9644
173.2417
218.6605
232.5009
241.7572
280.1058
297.5446
355.5985
374.7013
423.6345
451.9741
468.6223
490.4394
518.6113
555.9459
569.6322
590.5844
593.4573
673.2031
691.5948
706.4563
754.1846
784.0828
795.0165
840.7358
878.9581
898.9800
922.7562
927.1170
938.3517
978.0512
979.6094
1002.4738
1020.7637
1060.4673
1082.0205
1098.2104
1116.2079
1129.1775
1152.3286
1166.7629
1192.6258
1210.0636
1227.3469
1244.0380
1280.8067
1291.1634
1352.8656
1370.4948
1372.1423
1379.2438
1404.0592
1427.7764
1430.2093
1439.5434
1449.3455
1455.7082
1465.6953
1470.9758
1478.5965
1493.6903
1543.5373
1557.7319
1597.0125
1618.6481
2882.1307
2890.8234
2964.7107
3014.8321
3030.1964
3080.4166
3098.6395
3133.6185
3147.9644
3161.2631
3163.5578
3173.6639
3439.6444
3561.3619
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5444
1.2404
-0.9845
2.2120
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.6740
-102.2811
-91.4171
-1.3397
-2.6466
-2.3856
Report data
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