GENERAL INFO

Title: 000296467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.287159431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8015 -1.6742 -2.1152 3.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3249 -88.3880 -84.5556 12.8473 8.9644 7.3794

JOB |

Energies

Energy Value Units
SCF Done: -609.287155725 Eh
Zero-point correction 0.195715 Eh
Thermal correction to Energy 0.210609 Eh
Thermal correction to Enthalpy 0.211553 Eh
Thermal correction to Gibbs Free Energy 0.151979 Eh
Sum of electronic and zero-point Energies -609.091441 Eh
Sum of electronic and thermal Energies -609.076547 Eh
Sum of electronic and thermal Enthalpies -609.075603 Eh
Sum of electronic and thermal Free Energies -609.135176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2749 2.9120 1.2117 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5861 -88.1410 -87.4245 6.8628 13.2647 5.2640

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