GENERAL INFO

Title: 000067501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 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: -415.146665036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9766 0.0000 0.0000 4.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5633 -48.6717 -53.2126 0.0001 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.146665034 Eh
Zero-point correction 0.089504 Eh
Thermal correction to Energy 0.095556 Eh
Thermal correction to Enthalpy 0.096500 Eh
Thermal correction to Gibbs Free Energy 0.059220 Eh
Sum of electronic and zero-point Energies -415.057161 Eh
Sum of electronic and thermal Energies -415.051109 Eh
Sum of electronic and thermal Enthalpies -415.050165 Eh
Sum of electronic and thermal Free Energies -415.087445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9766 0.0000 0.0000 4.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5210 -48.6717 -53.2126 -0.0001 0.0002 0.0000

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