GENERAL INFO

Title: 000077638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 2 P 1
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: -684.178442199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6200 -3.6922 -0.0834 3.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6160 -67.2715 -59.3941 3.7815 -2.8686 -2.7328

JOB |

Energies

Energy Value Units
SCF Done: -684.178433079 Eh
Zero-point correction 0.136556 Eh
Thermal correction to Energy 0.147620 Eh
Thermal correction to Enthalpy 0.148564 Eh
Thermal correction to Gibbs Free Energy 0.097504 Eh
Sum of electronic and zero-point Energies -684.041877 Eh
Sum of electronic and thermal Energies -684.030813 Eh
Sum of electronic and thermal Enthalpies -684.029869 Eh
Sum of electronic and thermal Free Energies -684.080929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6294 3.6670 -0.4246 3.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5609 -68.6300 -60.0182 3.9802 2.8226 3.5853

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