GENERAL INFO

Title: 000236267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136531
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: -609.300266882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 -2.8013 2.9894 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2504 -65.9380 -83.6892 -1.6473 -10.8335 -1.5855

JOB |

Energies

Energy Value Units
SCF Done: -609.300272778 Eh
Zero-point correction 0.199400 Eh
Thermal correction to Energy 0.212778 Eh
Thermal correction to Enthalpy 0.213723 Eh
Thermal correction to Gibbs Free Energy 0.158002 Eh
Sum of electronic and zero-point Energies -609.100873 Eh
Sum of electronic and thermal Energies -609.087494 Eh
Sum of electronic and thermal Enthalpies -609.086550 Eh
Sum of electronic and thermal Free Energies -609.142271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 -2.7873 -2.9965 4.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4368 -66.3940 -83.6274 1.7783 -10.8625 1.1598

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