GENERAL INFO

Title: 000275501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173717
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: -374.478266310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4040 0.7451 -0.3707 7.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5790 -48.3379 -44.8166 -0.5266 0.7176 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -374.478270597 Eh
Zero-point correction 0.107790 Eh
Thermal correction to Energy 0.113172 Eh
Thermal correction to Enthalpy 0.114117 Eh
Thermal correction to Gibbs Free Energy 0.078195 Eh
Sum of electronic and zero-point Energies -374.370480 Eh
Sum of electronic and thermal Energies -374.365098 Eh
Sum of electronic and thermal Enthalpies -374.364154 Eh
Sum of electronic and thermal Free Energies -374.400075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4157 -0.7205 0.0016 7.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9479 -48.3515 -44.7643 -0.6666 0.0011 0.0005

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