GENERAL INFO

Title: 000000787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1345
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: -131.556912542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 -0.0503 0.1778 0.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9822 -11.3671 -10.9692 0.7721 -4.3847 -0.0584

JOB |

Energies

Energy Value Units
SCF Done: -131.556908332 Eh
Zero-point correction 0.038405 Eh
Thermal correction to Energy 0.041628 Eh
Thermal correction to Enthalpy 0.042572 Eh
Thermal correction to Gibbs Free Energy 0.015861 Eh
Sum of electronic and zero-point Energies -131.518504 Eh
Sum of electronic and thermal Energies -131.515280 Eh
Sum of electronic and thermal Enthalpies -131.514336 Eh
Sum of electronic and thermal Free Energies -131.541047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7415 -0.0164 -0.0114 0.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8476 -11.3752 -13.0948 0.1411 -4.4119 0.0291

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