GENERAL INFO

Title: 000143061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 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: -740.673703827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0053 0.4060 0.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7622 -68.7758 -72.4069 0.0065 0.0091 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -740.673703187 Eh
Zero-point correction 0.186091 Eh
Thermal correction to Energy 0.193962 Eh
Thermal correction to Enthalpy 0.194906 Eh
Thermal correction to Gibbs Free Energy 0.154251 Eh
Sum of electronic and zero-point Energies -740.487612 Eh
Sum of electronic and thermal Energies -740.479742 Eh
Sum of electronic and thermal Enthalpies -740.478797 Eh
Sum of electronic and thermal Free Energies -740.519452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 0.0028 0.0053 0.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2529 -68.7651 -68.7729 -0.0022 0.0096 -0.0085

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