GENERAL INFO

Title: 000123023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -567.610133660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6344 1.7578 -0.0040 7.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6123 -63.2840 -71.6732 0.3832 0.0004 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -567.610135289 Eh
Zero-point correction 0.126874 Eh
Thermal correction to Energy 0.135319 Eh
Thermal correction to Enthalpy 0.136263 Eh
Thermal correction to Gibbs Free Energy 0.093113 Eh
Sum of electronic and zero-point Energies -567.483261 Eh
Sum of electronic and thermal Energies -567.474816 Eh
Sum of electronic and thermal Enthalpies -567.473872 Eh
Sum of electronic and thermal Free Energies -567.517023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6235 -1.8045 0.0034 7.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8927 -63.3019 -71.6732 -0.4433 -0.0025 0.0176

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