GENERAL INFO

Title: 000074157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42586
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: -495.169883832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 3.8398 -0.0109 3.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3276 -60.9225 -65.6807 0.0232 6.4755 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -495.169905154 Eh
Zero-point correction 0.181228 Eh
Thermal correction to Energy 0.193759 Eh
Thermal correction to Enthalpy 0.194704 Eh
Thermal correction to Gibbs Free Energy 0.142131 Eh
Sum of electronic and zero-point Energies -494.988677 Eh
Sum of electronic and thermal Energies -494.976146 Eh
Sum of electronic and thermal Enthalpies -494.975202 Eh
Sum of electronic and thermal Free Energies -495.027774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0008 3.8391 3.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1937 -66.8136 -62.8618 -4.1940 -0.0002 0.0004

Report data Creative Commons License
This HTML file Creative Commons License