GENERAL INFO

Title: 000251145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155255
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: -609.279087533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5607 -5.1142 1.8575 6.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1056 -78.7065 -88.5735 -6.9503 5.6704 -5.8588

JOB |

Energies

Energy Value Units
SCF Done: -609.279109349 Eh
Zero-point correction 0.195028 Eh
Thermal correction to Energy 0.210011 Eh
Thermal correction to Enthalpy 0.210956 Eh
Thermal correction to Gibbs Free Energy 0.152075 Eh
Sum of electronic and zero-point Energies -609.084081 Eh
Sum of electronic and thermal Energies -609.069098 Eh
Sum of electronic and thermal Enthalpies -609.068154 Eh
Sum of electronic and thermal Free Energies -609.127034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5203 -1.7876 -5.5367 6.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7262 -90.1051 -84.0572 -1.7966 8.7954 2.4424

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