GENERAL INFO

Title: 000265399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166657
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: -606.928099164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9220 5.2698 0.0142 8.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5655 -67.5140 -77.4163 -19.0747 -0.0355 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -606.928122486 Eh
Zero-point correction 0.155568 Eh
Thermal correction to Energy 0.166382 Eh
Thermal correction to Enthalpy 0.167326 Eh
Thermal correction to Gibbs Free Energy 0.119208 Eh
Sum of electronic and zero-point Energies -606.772554 Eh
Sum of electronic and thermal Energies -606.761741 Eh
Sum of electronic and thermal Enthalpies -606.760797 Eh
Sum of electronic and thermal Free Energies -606.808915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1174 5.0024 -0.0005 8.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4646 -66.5216 -77.4168 18.8848 -0.0024 -0.0002

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