GENERAL INFO

Title: 000003614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1830
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: -398.939866060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5608 -2.5781 1.4774 4.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3426 -53.9107 -56.9652 -2.1211 -9.1258 -1.4595

JOB |

Energies

Energy Value Units
SCF Done: -398.939853279 Eh
Zero-point correction 0.169027 Eh
Thermal correction to Energy 0.178909 Eh
Thermal correction to Enthalpy 0.179853 Eh
Thermal correction to Gibbs Free Energy 0.133030 Eh
Sum of electronic and zero-point Energies -398.770826 Eh
Sum of electronic and thermal Energies -398.760945 Eh
Sum of electronic and thermal Enthalpies -398.760000 Eh
Sum of electronic and thermal Free Energies -398.806823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6116 -2.8371 -0.6444 4.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4179 -53.5730 -58.0581 -1.3023 -8.6833 0.4429

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