GENERAL INFO

Title: 000189518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116976
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: -495.091178190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -0.1380 -3.2673 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9933 -62.3771 -61.1109 -14.4363 -3.7862 0.9856

JOB |

Energies

Energy Value Units
SCF Done: -495.091178413 Eh
Zero-point correction 0.178937 Eh
Thermal correction to Energy 0.190537 Eh
Thermal correction to Enthalpy 0.191481 Eh
Thermal correction to Gibbs Free Energy 0.139338 Eh
Sum of electronic and zero-point Energies -494.912242 Eh
Sum of electronic and thermal Energies -494.900642 Eh
Sum of electronic and thermal Enthalpies -494.899697 Eh
Sum of electronic and thermal Free Energies -494.951840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2589 0.8396 2.9749 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6947 -61.7073 -60.3897 14.7849 -1.3563 2.0189

Report data Creative Commons License
This HTML file Creative Commons License