GENERAL INFO

Title: 000027760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3
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: -398.921430279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8893 -0.0742 2.3851 7.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3778 -51.0923 -56.0062 -0.1342 4.5455 0.0941

JOB |

Energies

Energy Value Units
SCF Done: -398.921437831 Eh
Zero-point correction 0.168161 Eh
Thermal correction to Energy 0.177609 Eh
Thermal correction to Enthalpy 0.178554 Eh
Thermal correction to Gibbs Free Energy 0.131556 Eh
Sum of electronic and zero-point Energies -398.753277 Eh
Sum of electronic and thermal Energies -398.743828 Eh
Sum of electronic and thermal Enthalpies -398.742884 Eh
Sum of electronic and thermal Free Energies -398.789882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8664 -0.1278 2.4480 7.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1060 -51.0981 -56.0982 -0.2978 5.2384 0.1898

Report data Creative Commons License
This HTML file Creative Commons License