GENERAL INFO

Title: 000000933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -131.884786870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0694 -0.0860 -2.0364 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.2625 -9.8193 -7.4156 -0.1012 -2.4044 0.1014

JOB |

Energies

Energy Value Units
SCF Done: -131.884788504 Eh
Zero-point correction 0.052792 Eh
Thermal correction to Energy 0.056121 Eh
Thermal correction to Enthalpy 0.057065 Eh
Thermal correction to Gibbs Free Energy 0.029905 Eh
Sum of electronic and zero-point Energies -131.831996 Eh
Sum of electronic and thermal Energies -131.828668 Eh
Sum of electronic and thermal Enthalpies -131.827724 Eh
Sum of electronic and thermal Free Energies -131.854884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4290 -2.0498 -0.0001 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5547 -8.1091 -9.8236 2.6465 0.0000 0.0000

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