GENERAL INFO

Title: 000150512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99907
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: -495.078572623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1524 1.5620 0.4971 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4625 -70.3508 -59.6038 -14.8266 -6.8967 -4.5880

JOB |

Energies

Energy Value Units
SCF Done: -495.078578009 Eh
Zero-point correction 0.179643 Eh
Thermal correction to Energy 0.191637 Eh
Thermal correction to Enthalpy 0.192581 Eh
Thermal correction to Gibbs Free Energy 0.139752 Eh
Sum of electronic and zero-point Energies -494.898935 Eh
Sum of electronic and thermal Energies -494.886941 Eh
Sum of electronic and thermal Enthalpies -494.885997 Eh
Sum of electronic and thermal Free Energies -494.938826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0575 -1.6435 0.0782 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6638 -74.1058 -57.9566 -15.3953 2.7208 1.0701

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