GENERAL INFO

Title: 000063212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2
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: -645.019248674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7875 4.1621 -1.3229 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4547 -90.5874 -82.3543 7.0158 -3.3176 2.7382

JOB |

Energies

Energy Value Units
SCF Done: -645.019271694 Eh
Zero-point correction 0.161833 Eh
Thermal correction to Energy 0.173381 Eh
Thermal correction to Enthalpy 0.174325 Eh
Thermal correction to Gibbs Free Energy 0.123562 Eh
Sum of electronic and zero-point Energies -644.857438 Eh
Sum of electronic and thermal Energies -644.845891 Eh
Sum of electronic and thermal Enthalpies -644.844946 Eh
Sum of electronic and thermal Free Energies -644.895710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6263 -4.4295 0.0150 4.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7729 -91.9245 -81.6610 8.5550 0.0446 0.0198

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