GENERAL INFO
Title:
000053600
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35227
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 9 N 3 O 3
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:
-813.374387986
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1281
2.4222
1.3420
2.9901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.4389
-96.3612
-93.7320
-7.0908
-9.0184
-1.3086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-813.374377119
Eh
Zero-point correction
0.186797
Eh
Thermal correction to Energy
0.201187
Eh
Thermal correction to Enthalpy
0.202131
Eh
Thermal correction to Gibbs Free Energy
0.141907
Eh
Sum of electronic and zero-point Energies
-813.187580
Eh
Sum of electronic and thermal Energies
-813.173190
Eh
Sum of electronic and thermal Enthalpies
-813.172246
Eh
Sum of electronic and thermal Free Energies
-813.232470
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.9355
25.4372
49.8515
60.4276
71.1812
81.7206
129.1825
208.0578
233.0630
262.1290
305.1642
329.8004
388.9168
405.2416
433.9146
487.4391
516.6535
560.5081
612.8091
623.2638
649.5568
656.6593
665.8967
718.3925
724.4045
740.8228
764.8645
787.9709
809.6773
844.7788
846.9426
876.3600
878.4325
956.5737
973.3961
994.3061
1004.9582
1012.4968
1017.8056
1056.9753
1090.3115
1108.2256
1112.9267
1166.8096
1183.1317
1208.2878
1222.1075
1225.9620
1271.4810
1298.3589
1321.4267
1350.6818
1363.7471
1369.1715
1403.3503
1412.1476
1434.3026
1460.2428
1477.2007
1484.7244
1586.3094
1603.6354
1623.7190
2987.3512
3045.0979
3156.0054
3163.0718
3185.4937
3188.1067
3226.0451
3226.7757
3254.1230
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1211
-2.1992
1.6873
2.9901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.4503
-95.9850
-94.2807
-5.8053
10.2709
1.7049
Report data
This HTML file