GENERAL INFO

Title: 000079608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4
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: -374.569407715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1373 -4.4721 0.5150 4.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2890 -39.7373 -50.8483 -0.0726 -0.7094 -1.2136

JOB |

Energies

Energy Value Units
SCF Done: -374.569405436 Eh
Zero-point correction 0.108593 Eh
Thermal correction to Energy 0.115610 Eh
Thermal correction to Enthalpy 0.116554 Eh
Thermal correction to Gibbs Free Energy 0.077874 Eh
Sum of electronic and zero-point Energies -374.460812 Eh
Sum of electronic and thermal Energies -374.453796 Eh
Sum of electronic and thermal Enthalpies -374.452851 Eh
Sum of electronic and thermal Free Energies -374.491532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -4.5037 0.0128 4.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2606 -40.8293 -51.0111 0.0018 -0.0447 -0.0166

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