GENERAL INFO

Title: 000140920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -260.580800979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8025 -0.0167 0.0000 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1764 -25.7942 -25.7926 -0.1516 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -260.580800939 Eh
Zero-point correction 0.020296 Eh
Thermal correction to Energy 0.024901 Eh
Thermal correction to Enthalpy 0.025845 Eh
Thermal correction to Gibbs Free Energy -0.001216 Eh
Sum of electronic and zero-point Energies -260.560505 Eh
Sum of electronic and thermal Energies -260.555900 Eh
Sum of electronic and thermal Enthalpies -260.554956 Eh
Sum of electronic and thermal Free Energies -260.582017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -1.8026 0.0000 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7926 -40.4407 -25.7926 0.0037 0.0000 0.0000

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