GENERAL INFO

Title: 000018667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -492.478619088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1358 -0.0041 3.6394 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2769 -56.6558 -68.9590 -0.0102 4.5830 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -492.478618438 Eh
Zero-point correction 0.121130 Eh
Thermal correction to Energy 0.129805 Eh
Thermal correction to Enthalpy 0.130749 Eh
Thermal correction to Gibbs Free Energy 0.086604 Eh
Sum of electronic and zero-point Energies -492.357489 Eh
Sum of electronic and thermal Energies -492.348813 Eh
Sum of electronic and thermal Enthalpies -492.347869 Eh
Sum of electronic and thermal Free Energies -492.392015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1960 0.0195 -3.6034 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4395 -56.6558 -68.8039 0.0305 -4.6980 0.0472

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