GENERAL INFO

Title: 000266161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2
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: -267.513230330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5328 -0.6898 -1.6353 1.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3526 -39.7813 -36.1984 -2.3841 -1.5139 0.1756

JOB |

Energies

Energy Value Units
SCF Done: -267.513224871 Eh
Zero-point correction 0.138578 Eh
Thermal correction to Energy 0.146625 Eh
Thermal correction to Enthalpy 0.147569 Eh
Thermal correction to Gibbs Free Energy 0.106414 Eh
Sum of electronic and zero-point Energies -267.374647 Eh
Sum of electronic and thermal Energies -267.366600 Eh
Sum of electronic and thermal Enthalpies -267.365656 Eh
Sum of electronic and thermal Free Energies -267.406811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5401 1.3344 1.1667 1.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3058 -36.6893 -39.6046 -0.6992 -2.6140 1.0696

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