GENERAL INFO

Title: 000229075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4
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: -374.553305053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 0.0000 -0.0158 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6808 -47.3466 -50.8540 0.0003 -0.0312 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -374.553305053 Eh
Zero-point correction 0.107488 Eh
Thermal correction to Energy 0.114896 Eh
Thermal correction to Enthalpy 0.115841 Eh
Thermal correction to Gibbs Free Energy 0.076422 Eh
Sum of electronic and zero-point Energies -374.445817 Eh
Sum of electronic and thermal Energies -374.438409 Eh
Sum of electronic and thermal Enthalpies -374.437464 Eh
Sum of electronic and thermal Free Energies -374.476883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2732 0.0000 -0.0158 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7372 -47.3466 -50.8540 0.0000 0.0308 0.0000

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