GENERAL INFO

Title: 000141892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73017
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: -495.204001493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6251 -0.4895 -0.1666 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7443 -63.1867 -60.1302 -14.2920 -7.5071 -0.8814

JOB |

Energies

Energy Value Units
SCF Done: -495.204022132 Eh
Zero-point correction 0.182314 Eh
Thermal correction to Energy 0.194483 Eh
Thermal correction to Enthalpy 0.195428 Eh
Thermal correction to Gibbs Free Energy 0.143381 Eh
Sum of electronic and zero-point Energies -495.021708 Eh
Sum of electronic and thermal Energies -495.009539 Eh
Sum of electronic and thermal Enthalpies -495.008595 Eh
Sum of electronic and thermal Free Energies -495.060641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6337 0.4430 0.0810 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3198 -63.3562 -61.4638 -13.6319 7.8717 2.1640

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