GENERAL INFO

Title: 000126820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -622.957484782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4802 -0.9327 0.0004 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8043 -73.3806 -75.6588 -0.2128 0.0034 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -622.957476652 Eh
Zero-point correction 0.143565 Eh
Thermal correction to Energy 0.154304 Eh
Thermal correction to Enthalpy 0.155248 Eh
Thermal correction to Gibbs Free Energy 0.106601 Eh
Sum of electronic and zero-point Energies -622.813912 Eh
Sum of electronic and thermal Energies -622.803172 Eh
Sum of electronic and thermal Enthalpies -622.802228 Eh
Sum of electronic and thermal Free Energies -622.850876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4936 -0.8809 0.0004 3.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3249 -73.4237 -75.6587 -0.3802 0.0037 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License