GENERAL INFO

Title: 000142619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -375.729173742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7366 -0.4295 -0.1134 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6444 -47.3564 -49.3253 7.8114 -2.8264 -1.5333

JOB |

Energies

Energy Value Units
SCF Done: -375.729178580 Eh
Zero-point correction 0.129535 Eh
Thermal correction to Energy 0.137659 Eh
Thermal correction to Enthalpy 0.138604 Eh
Thermal correction to Gibbs Free Energy 0.096763 Eh
Sum of electronic and zero-point Energies -375.599643 Eh
Sum of electronic and thermal Energies -375.591519 Eh
Sum of electronic and thermal Enthalpies -375.590575 Eh
Sum of electronic and thermal Free Energies -375.632416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7358 -0.3915 -0.2170 1.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7900 -46.7944 -49.9888 8.2767 -0.4988 -0.7271

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