GENERAL INFO

Title: 000083559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -495.106532227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.2995 0.0002 1.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5218 -62.3038 -64.6295 -0.0005 8.7380 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -495.106513566 Eh
Zero-point correction 0.179778 Eh
Thermal correction to Energy 0.191844 Eh
Thermal correction to Enthalpy 0.192789 Eh
Thermal correction to Gibbs Free Energy 0.140287 Eh
Sum of electronic and zero-point Energies -494.926735 Eh
Sum of electronic and thermal Energies -494.914669 Eh
Sum of electronic and thermal Enthalpies -494.913725 Eh
Sum of electronic and thermal Free Energies -494.966226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2997 1.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5884 -63.5634 -62.8759 -10.2563 0.0000 0.0000

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