GENERAL INFO

Title: 000069085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: -605.660054806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6219 4.0450 0.0003 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6613 -64.2002 -75.8198 -3.2628 -0.0010 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -605.660068943 Eh
Zero-point correction 0.134330 Eh
Thermal correction to Energy 0.143900 Eh
Thermal correction to Enthalpy 0.144845 Eh
Thermal correction to Gibbs Free Energy 0.097315 Eh
Sum of electronic and zero-point Energies -605.525739 Eh
Sum of electronic and thermal Energies -605.516169 Eh
Sum of electronic and thermal Enthalpies -605.515224 Eh
Sum of electronic and thermal Free Energies -605.562754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7217 4.0037 -0.0003 4.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5374 -63.8686 -75.8200 2.2278 -0.0010 0.0018

Report data Creative Commons License
This HTML file Creative Commons License