GENERAL INFO

Title: 000151299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -852.748367411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6146 1.6642 -2.4333 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9022 -98.8935 -108.5632 -0.5406 14.5616 4.7676

JOB |

Energies

Energy Value Units
SCF Done: -852.748331431 Eh
Zero-point correction 0.215934 Eh
Thermal correction to Energy 0.232055 Eh
Thermal correction to Enthalpy 0.232999 Eh
Thermal correction to Gibbs Free Energy 0.170127 Eh
Sum of electronic and zero-point Energies -852.532398 Eh
Sum of electronic and thermal Energies -852.516276 Eh
Sum of electronic and thermal Enthalpies -852.515332 Eh
Sum of electronic and thermal Free Energies -852.578204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7416 1.4736 -2.5197 3.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0061 -98.5657 -110.0553 1.3045 12.8948 4.4348

Report data Creative Commons License
This HTML file Creative Commons License