GENERAL INFO

Title: 000000945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -130.317837058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0883 1.2111 1.1567 1.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1000 -10.7697 -10.7406 1.2201 1.1652 -0.3159

JOB |

Energies

Energy Value Units
SCF Done: -130.317838819 Eh
Zero-point correction 0.012652 Eh
Thermal correction to Energy 0.015497 Eh
Thermal correction to Enthalpy 0.016441 Eh
Thermal correction to Gibbs Free Energy -0.008734 Eh
Sum of electronic and zero-point Energies -130.305187 Eh
Sum of electronic and thermal Energies -130.302342 Eh
Sum of electronic and thermal Enthalpies -130.301398 Eh
Sum of electronic and thermal Free Energies -130.326573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6975 1.0523 0.0000 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1440 -12.1917 -10.4389 -1.6026 0.0000 0.0000

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