GENERAL INFO

Title: 000007040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3142
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: -605.748116831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -2.5172 0.7032 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2060 -68.2782 -74.1457 -0.0416 0.0076 -1.4346

JOB |

Energies

Energy Value Units
SCF Done: -605.748126070 Eh
Zero-point correction 0.130816 Eh
Thermal correction to Energy 0.140588 Eh
Thermal correction to Enthalpy 0.141533 Eh
Thermal correction to Gibbs Free Energy 0.094542 Eh
Sum of electronic and zero-point Energies -605.617310 Eh
Sum of electronic and thermal Energies -605.607538 Eh
Sum of electronic and thermal Enthalpies -605.606593 Eh
Sum of electronic and thermal Free Energies -605.653584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 2.6134 0.0281 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2067 -67.5894 -74.4618 -0.0329 0.0013 0.1630

Report data Creative Commons License
This HTML file Creative Commons License