GENERAL INFO

Title: 000115034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -165.781759110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8598 -0.0683 0.0000 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7387 -18.9415 -19.3654 2.7941 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -165.781757727 Eh
Zero-point correction 0.044543 Eh
Thermal correction to Energy 0.048096 Eh
Thermal correction to Enthalpy 0.049041 Eh
Thermal correction to Gibbs Free Energy 0.020264 Eh
Sum of electronic and zero-point Energies -165.737215 Eh
Sum of electronic and thermal Energies -165.733661 Eh
Sum of electronic and thermal Enthalpies -165.732717 Eh
Sum of electronic and thermal Free Energies -165.761494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8475 -0.2248 0.0000 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8759 -17.9188 -19.3654 3.6762 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License