GENERAL INFO

Title: 000136086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -415.179430474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3316 0.6678 0.0001 4.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6478 -47.5384 -53.1055 -1.4621 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -415.179430550 Eh
Zero-point correction 0.089308 Eh
Thermal correction to Energy 0.095642 Eh
Thermal correction to Enthalpy 0.096586 Eh
Thermal correction to Gibbs Free Energy 0.058788 Eh
Sum of electronic and zero-point Energies -415.090123 Eh
Sum of electronic and thermal Energies -415.083789 Eh
Sum of electronic and thermal Enthalpies -415.082845 Eh
Sum of electronic and thermal Free Energies -415.120643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3329 -0.6593 0.0001 4.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7001 -47.5062 -53.1055 -1.3687 0.0001 -0.0001

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