GENERAL INFO

Title: 000078362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 N 2 O 2
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: -565.197332504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 5.5355 -0.0009 5.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2838 -69.1549 -64.6615 0.0156 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -565.197332500 Eh
Zero-point correction 0.078721 Eh
Thermal correction to Energy 0.088832 Eh
Thermal correction to Enthalpy 0.089776 Eh
Thermal correction to Gibbs Free Energy 0.042474 Eh
Sum of electronic and zero-point Energies -565.118611 Eh
Sum of electronic and thermal Energies -565.108500 Eh
Sum of electronic and thermal Enthalpies -565.107556 Eh
Sum of electronic and thermal Free Energies -565.154859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -5.5355 0.0009 5.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2838 -69.8919 -64.6615 -0.0019 -0.0008 0.0011

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