GENERAL INFO

Title: 000150111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -376.854397944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9207 2.8658 1.4377 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4222 -50.6717 -46.8082 2.9544 -0.6023 -0.8106

JOB |

Energies

Energy Value Units
SCF Done: -376.854397692 Eh
Zero-point correction 0.149441 Eh
Thermal correction to Energy 0.159213 Eh
Thermal correction to Enthalpy 0.160157 Eh
Thermal correction to Gibbs Free Energy 0.113322 Eh
Sum of electronic and zero-point Energies -376.704957 Eh
Sum of electronic and thermal Energies -376.695185 Eh
Sum of electronic and thermal Enthalpies -376.694241 Eh
Sum of electronic and thermal Free Energies -376.741076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9379 2.9163 1.2937 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4924 -50.9149 -46.8213 3.6135 -0.5458 -0.6939

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