GENERAL INFO

Title: 000219145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2
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: -305.567668032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8977 1.3063 1.5908 4.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2025 -40.2292 -44.6363 -2.9931 -0.9510 -0.2720

JOB |

Energies

Energy Value Units
SCF Done: -305.567661399 Eh
Zero-point correction 0.143870 Eh
Thermal correction to Energy 0.152468 Eh
Thermal correction to Enthalpy 0.153412 Eh
Thermal correction to Gibbs Free Energy 0.111257 Eh
Sum of electronic and zero-point Energies -305.423791 Eh
Sum of electronic and thermal Energies -305.415194 Eh
Sum of electronic and thermal Enthalpies -305.414249 Eh
Sum of electronic and thermal Free Energies -305.456404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7797 1.6489 1.5566 4.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8152 -41.0448 -44.6719 -4.4270 -1.2232 -0.3156

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