GENERAL INFO

Title: 000107639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 N 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: -56.4711041371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8732 0.1223 1.0059 1.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0765 -5.6497 -7.5587 -0.2068 -1.6894 -0.2420

JOB |

Energies

Energy Value Units
SCF Done: -56.4711028043 Eh
Zero-point correction 0.033376 Eh
Thermal correction to Energy 0.036501 Eh
Thermal correction to Enthalpy 0.037446 Eh
Thermal correction to Gibbs Free Energy 0.014187 Eh
Sum of electronic and zero-point Energies -56.437727 Eh
Sum of electronic and thermal Energies -56.434601 Eh
Sum of electronic and thermal Enthalpies -56.433657 Eh
Sum of electronic and thermal Free Energies -56.456916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0026 1.3376 1.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6105 -5.6206 -9.6098 0.0000 0.0000 -0.0007

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