GENERAL INFO

Title: 000056458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 O 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: -777.530814653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5374 3.5108 -0.4627 5.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3832 -98.2236 -100.7337 3.1585 1.4420 2.7622

JOB |

Energies

Energy Value Units
SCF Done: -777.530811316 Eh
Zero-point correction 0.209705 Eh
Thermal correction to Energy 0.224977 Eh
Thermal correction to Enthalpy 0.225921 Eh
Thermal correction to Gibbs Free Energy 0.164797 Eh
Sum of electronic and zero-point Energies -777.321106 Eh
Sum of electronic and thermal Energies -777.305835 Eh
Sum of electronic and thermal Enthalpies -777.304891 Eh
Sum of electronic and thermal Free Energies -777.366014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5739 -3.4485 0.5613 5.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1366 -98.2944 -100.9085 -2.6672 -1.5072 2.7345

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