GENERAL INFO

Title: 000143289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 N 4 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: -445.946328686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1545 0.0000 1.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9784 -61.2986 -47.4919 0.0001 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -445.946328685 Eh
Zero-point correction 0.039496 Eh
Thermal correction to Energy 0.046623 Eh
Thermal correction to Enthalpy 0.047567 Eh
Thermal correction to Gibbs Free Energy 0.007351 Eh
Sum of electronic and zero-point Energies -445.906833 Eh
Sum of electronic and thermal Energies -445.899706 Eh
Sum of electronic and thermal Enthalpies -445.898762 Eh
Sum of electronic and thermal Free Energies -445.938978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 -0.0002 0.0000 1.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4426 -59.9784 -47.4919 -0.0002 0.0002 0.0003

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