GENERAL INFO

Title: 000025192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 1
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: -547.777356064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2732 -3.8912 -0.0001 4.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0666 -72.6236 -70.3204 2.0817 -0.0009 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -547.777353388 Eh
Zero-point correction 0.138918 Eh
Thermal correction to Energy 0.148846 Eh
Thermal correction to Enthalpy 0.149790 Eh
Thermal correction to Gibbs Free Energy 0.102279 Eh
Sum of electronic and zero-point Energies -547.638435 Eh
Sum of electronic and thermal Energies -547.628508 Eh
Sum of electronic and thermal Enthalpies -547.627563 Eh
Sum of electronic and thermal Free Energies -547.675074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3059 3.8719 0.0001 4.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5530 -72.6857 -70.3204 -2.6282 0.0009 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License