GENERAL INFO

Title: 000243490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147653
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: -606.798091910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0339 8.6369 -1.3114 8.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7850 -79.6998 -77.1316 15.2830 -5.5074 -3.3172

JOB |

Energies

Energy Value Units
SCF Done: -606.798098614 Eh
Zero-point correction 0.153145 Eh
Thermal correction to Energy 0.164594 Eh
Thermal correction to Enthalpy 0.165539 Eh
Thermal correction to Gibbs Free Energy 0.115734 Eh
Sum of electronic and zero-point Energies -606.644954 Eh
Sum of electronic and thermal Energies -606.633504 Eh
Sum of electronic and thermal Enthalpies -606.632560 Eh
Sum of electronic and thermal Free Energies -606.682365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 -8.8532 1.2950 8.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1916 -85.2945 -77.1499 -11.4517 5.8113 -2.2968

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