GENERAL INFO

Title: 000117441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -395.798637503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3899 0.0000 0.0000 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9276 -17.5006 -17.5006 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -395.798637503 Eh
Zero-point correction 0.002760 Eh
Thermal correction to Energy 0.005137 Eh
Thermal correction to Enthalpy 0.006081 Eh
Thermal correction to Gibbs Free Energy -0.017973 Eh
Sum of electronic and zero-point Energies -395.795877 Eh
Sum of electronic and thermal Energies -395.793501 Eh
Sum of electronic and thermal Enthalpies -395.792557 Eh
Sum of electronic and thermal Free Energies -395.816610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.3899 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5006 -17.5006 -21.2852 0.0000 0.0000 0.0000

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