GENERAL INFO

Title: 000283534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178405
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: -606.983366499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6728 -0.0002 -0.7770 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8624 -74.0910 -75.0815 -0.0003 -3.5302 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -606.983367735 Eh
Zero-point correction 0.158760 Eh
Thermal correction to Energy 0.168885 Eh
Thermal correction to Enthalpy 0.169830 Eh
Thermal correction to Gibbs Free Energy 0.122964 Eh
Sum of electronic and zero-point Energies -606.824607 Eh
Sum of electronic and thermal Energies -606.814482 Eh
Sum of electronic and thermal Enthalpies -606.813538 Eh
Sum of electronic and thermal Free Energies -606.860404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6690 0.0000 0.8086 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1139 -74.0910 -75.1265 0.0000 -3.5889 0.0000

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