GENERAL INFO

Title: 000078747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3
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: -319.253022128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5733 -0.0039 0.0705 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0892 -42.4917 -43.6117 -7.5322 -0.5477 0.2240

JOB |

Energies

Energy Value Units
SCF Done: -319.253001330 Eh
Zero-point correction 0.091370 Eh
Thermal correction to Energy 0.097051 Eh
Thermal correction to Enthalpy 0.097995 Eh
Thermal correction to Gibbs Free Energy 0.062189 Eh
Sum of electronic and zero-point Energies -319.161631 Eh
Sum of electronic and thermal Energies -319.155950 Eh
Sum of electronic and thermal Enthalpies -319.155006 Eh
Sum of electronic and thermal Free Energies -319.190812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5721 -0.1087 -0.0012 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8439 -43.0833 -43.6318 -7.0032 0.0045 -0.0008

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