GENERAL INFO

Title: 000278498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176924
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: -609.229976208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7309 1.4711 -0.0630 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7329 -74.4047 -76.4594 1.4266 0.3033 0.6607

JOB |

Energies

Energy Value Units
SCF Done: -609.229961909 Eh
Zero-point correction 0.198970 Eh
Thermal correction to Energy 0.211581 Eh
Thermal correction to Enthalpy 0.212525 Eh
Thermal correction to Gibbs Free Energy 0.159104 Eh
Sum of electronic and zero-point Energies -609.030992 Eh
Sum of electronic and thermal Energies -609.018381 Eh
Sum of electronic and thermal Enthalpies -609.017436 Eh
Sum of electronic and thermal Free Energies -609.070858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7282 1.4815 -0.1109 6.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9770 -74.3146 -76.5879 -1.6279 0.8352 -0.4419

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