GENERAL INFO

Title: 000160954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 N 1 O 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: -131.523819082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4753 -0.0002 0.0000 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1100 -11.6420 -11.6413 0.0001 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -131.523818378 Eh
Zero-point correction 0.038479 Eh
Thermal correction to Energy 0.041431 Eh
Thermal correction to Enthalpy 0.042375 Eh
Thermal correction to Gibbs Free Energy 0.016080 Eh
Sum of electronic and zero-point Energies -131.485339 Eh
Sum of electronic and thermal Energies -131.482388 Eh
Sum of electronic and thermal Enthalpies -131.481444 Eh
Sum of electronic and thermal Free Energies -131.507738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4753 -0.0004 0.0012 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4524 -11.6420 -11.6413 0.0000 0.0003 -0.0003

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