GENERAL INFO

Title: 000190550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114292
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: -267.510692377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 -0.0997 -0.4179 0.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7791 -35.7981 -40.3793 2.4971 5.5545 -2.8130

JOB |

Energies

Energy Value Units
SCF Done: -267.510730356 Eh
Zero-point correction 0.141870 Eh
Thermal correction to Energy 0.148717 Eh
Thermal correction to Enthalpy 0.149661 Eh
Thermal correction to Gibbs Free Energy 0.111477 Eh
Sum of electronic and zero-point Energies -267.368860 Eh
Sum of electronic and thermal Energies -267.362013 Eh
Sum of electronic and thermal Enthalpies -267.361069 Eh
Sum of electronic and thermal Free Energies -267.399253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2112 0.1430 0.4279 0.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7163 -36.5932 -38.6165 -3.4641 -5.0239 -3.0212

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