GENERAL INFO

Title: 000164401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2
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: -267.538540585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6028 0.3076 -0.1060 0.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6589 -35.5387 -39.8357 0.4055 5.8165 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -267.538535794 Eh
Zero-point correction 0.142947 Eh
Thermal correction to Energy 0.149574 Eh
Thermal correction to Enthalpy 0.150518 Eh
Thermal correction to Gibbs Free Energy 0.112688 Eh
Sum of electronic and zero-point Energies -267.395589 Eh
Sum of electronic and thermal Energies -267.388962 Eh
Sum of electronic and thermal Enthalpies -267.388018 Eh
Sum of electronic and thermal Free Energies -267.425848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5967 -0.3300 0.0652 0.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1491 -35.4353 -40.4844 -0.0833 -5.5129 -1.5152

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