GENERAL INFO

Title: 000123214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 N 2 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: -222.421288275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6239 -0.0247 0.0000 0.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8456 -22.5543 -19.9543 -0.3915 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -222.421289264 Eh
Zero-point correction 0.011813 Eh
Thermal correction to Energy 0.015923 Eh
Thermal correction to Enthalpy 0.016868 Eh
Thermal correction to Gibbs Free Energy -0.013965 Eh
Sum of electronic and zero-point Energies -222.409476 Eh
Sum of electronic and thermal Energies -222.405366 Eh
Sum of electronic and thermal Enthalpies -222.404422 Eh
Sum of electronic and thermal Free Energies -222.435254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 0.0448 0.0000 0.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9174 -22.5841 -19.9542 0.5587 -0.0001 0.0001

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