GENERAL INFO

Title: 000079840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51006
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: -267.521501623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1920 1.8930 0.9148 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5890 -37.4523 -39.5665 -0.4080 -1.0971 0.7197

JOB |

Energies

Energy Value Units
SCF Done: -267.521495303 Eh
Zero-point correction 0.138150 Eh
Thermal correction to Energy 0.146307 Eh
Thermal correction to Enthalpy 0.147251 Eh
Thermal correction to Gibbs Free Energy 0.106395 Eh
Sum of electronic and zero-point Energies -267.383345 Eh
Sum of electronic and thermal Energies -267.375188 Eh
Sum of electronic and thermal Enthalpies -267.374244 Eh
Sum of electronic and thermal Free Energies -267.415100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 1.9766 0.7357 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6304 -37.4349 -39.6821 -0.7272 -0.8941 0.5683

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