GENERAL INFO

Title: 000287328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.974512829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0722 2.3620 0.1842 3.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4975 -80.0373 -84.7150 13.8471 0.9655 0.2386

JOB |

Energies

Energy Value Units
SCF Done: -644.974504215 Eh
Zero-point correction 0.162097 Eh
Thermal correction to Energy 0.173430 Eh
Thermal correction to Enthalpy 0.174374 Eh
Thermal correction to Gibbs Free Energy 0.123213 Eh
Sum of electronic and zero-point Energies -644.812407 Eh
Sum of electronic and thermal Energies -644.801074 Eh
Sum of electronic and thermal Enthalpies -644.800130 Eh
Sum of electronic and thermal Free Energies -644.851291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1023 -2.3293 0.0056 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2820 -79.5896 -84.7251 -13.7052 0.0150 0.0296

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