GENERAL INFO

Title: 000281135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3N3O
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: -393.167468730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7478 -3.7810 0.0003 6.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2225 -36.1501 -46.8654 -1.7975 0.0025 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -393.167477051 Eh
Zero-point correction 0.071154 Eh
Thermal correction to Energy 0.078046 Eh
Thermal correction to Enthalpy 0.078990 Eh
Thermal correction to Gibbs Free Energy 0.040122 Eh
Sum of electronic and zero-point Energies -393.096323 Eh
Sum of electronic and thermal Energies -393.089431 Eh
Sum of electronic and thermal Enthalpies -393.088487 Eh
Sum of electronic and thermal Free Energies -393.127355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4256 4.1536 -0.0003 6.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5916 -37.3173 -46.8655 4.0032 -0.0031 -0.0012

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