GENERAL INFO

Title: 000289279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183498
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: -644.914362854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1003 1.0056 -0.0050 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5031 -69.1612 -84.9905 -1.8346 -0.0224 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -644.914367249 Eh
Zero-point correction 0.161932 Eh
Thermal correction to Energy 0.173179 Eh
Thermal correction to Enthalpy 0.174123 Eh
Thermal correction to Gibbs Free Energy 0.123591 Eh
Sum of electronic and zero-point Energies -644.752435 Eh
Sum of electronic and thermal Energies -644.741188 Eh
Sum of electronic and thermal Enthalpies -644.740244 Eh
Sum of electronic and thermal Free Energies -644.790776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1099 -0.9357 0.0000 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7380 -69.2151 -84.9905 -2.3020 -0.0007 0.0013

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