GENERAL INFO

Title: 000072790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -775.111897288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 0.0120 0.0005 2.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3989 -98.8776 -98.3913 -23.9271 -0.0015 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -775.111899075 Eh
Zero-point correction 0.167975 Eh
Thermal correction to Energy 0.179294 Eh
Thermal correction to Enthalpy 0.180239 Eh
Thermal correction to Gibbs Free Energy 0.130206 Eh
Sum of electronic and zero-point Energies -774.943924 Eh
Sum of electronic and thermal Energies -774.932605 Eh
Sum of electronic and thermal Enthalpies -774.931660 Eh
Sum of electronic and thermal Free Energies -774.981693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 -0.1239 0.0005 2.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3759 -96.5739 -98.3911 -24.1303 -0.0015 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License