GENERAL INFO

Title: 000135733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.242010604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2077 -0.8265 0.0159 5.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5867 -49.9586 -57.0434 -0.9805 -0.0986 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -494.242010971 Eh
Zero-point correction 0.169114 Eh
Thermal correction to Energy 0.181103 Eh
Thermal correction to Enthalpy 0.182047 Eh
Thermal correction to Gibbs Free Energy 0.129782 Eh
Sum of electronic and zero-point Energies -494.072897 Eh
Sum of electronic and thermal Energies -494.060908 Eh
Sum of electronic and thermal Enthalpies -494.059964 Eh
Sum of electronic and thermal Free Energies -494.112229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0991 0.9237 -0.0028 6.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4247 -49.9863 -57.0435 0.2002 0.0368 -0.0171

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