GENERAL INFO

Title: 000213872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2
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: -777.528111367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1147 5.2984 -1.3225 6.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1121 -98.5048 -100.4593 -22.2303 5.9363 5.3230

JOB |

Energies

Energy Value Units
SCF Done: -777.528090855 Eh
Zero-point correction 0.211097 Eh
Thermal correction to Energy 0.225564 Eh
Thermal correction to Enthalpy 0.226508 Eh
Thermal correction to Gibbs Free Energy 0.169687 Eh
Sum of electronic and zero-point Energies -777.316994 Eh
Sum of electronic and thermal Energies -777.302527 Eh
Sum of electronic and thermal Enthalpies -777.301582 Eh
Sum of electronic and thermal Free Energies -777.358404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9362 5.4845 -0.9089 6.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2807 -100.9316 -99.5814 -22.8004 4.2655 5.3112

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