GENERAL INFO

Title: 000223810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
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: -606.906845282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3947 2.2216 -0.1270 4.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0635 -76.5009 -77.9113 16.4127 1.2244 -1.2405

JOB |

Energies

Energy Value Units
SCF Done: -606.906824808 Eh
Zero-point correction 0.156343 Eh
Thermal correction to Energy 0.167122 Eh
Thermal correction to Enthalpy 0.168067 Eh
Thermal correction to Gibbs Free Energy 0.119476 Eh
Sum of electronic and zero-point Energies -606.750481 Eh
Sum of electronic and thermal Energies -606.739702 Eh
Sum of electronic and thermal Enthalpies -606.738758 Eh
Sum of electronic and thermal Free Energies -606.787349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4982 2.0084 0.0102 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5946 -77.7696 -77.5479 16.1098 -0.0035 0.0039

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