GENERAL INFO

Title: 000072915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45289
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: -567.741899696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1753 -0.0032 -0.0009 6.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0802 -77.3952 -71.3954 -2.3101 -0.0012 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -567.741901521 Eh
Zero-point correction 0.130050 Eh
Thermal correction to Energy 0.139449 Eh
Thermal correction to Enthalpy 0.140393 Eh
Thermal correction to Gibbs Free Energy 0.095601 Eh
Sum of electronic and zero-point Energies -567.611851 Eh
Sum of electronic and thermal Energies -567.602453 Eh
Sum of electronic and thermal Enthalpies -567.601509 Eh
Sum of electronic and thermal Free Energies -567.646300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1752 -0.0371 0.0009 6.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3890 -77.3676 -71.3955 2.5755 -0.0022 0.0018

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