GENERAL INFO

Title: 000113565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 14 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: -379.294687013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8914 -2.0511 2.2248 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3488 -53.4467 -48.5922 -0.5941 -1.4985 1.2327

JOB |

Energies

Energy Value Units
SCF Done: -379.294677498 Eh
Zero-point correction 0.196465 Eh
Thermal correction to Energy 0.207438 Eh
Thermal correction to Enthalpy 0.208383 Eh
Thermal correction to Gibbs Free Energy 0.160207 Eh
Sum of electronic and zero-point Energies -379.098212 Eh
Sum of electronic and thermal Energies -379.087239 Eh
Sum of electronic and thermal Enthalpies -379.086295 Eh
Sum of electronic and thermal Free Energies -379.134471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8387 2.1844 2.1405 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3776 -53.6695 -48.7817 -0.2577 1.4410 -1.1929

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