GENERAL INFO

Title: 000012050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -305.581131927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4445 -2.4921 -1.3801 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5274 -42.5485 -43.5817 6.7044 1.2254 -0.7595

JOB |

Energies

Energy Value Units
SCF Done: -305.581123353 Eh
Zero-point correction 0.144639 Eh
Thermal correction to Energy 0.152687 Eh
Thermal correction to Enthalpy 0.153631 Eh
Thermal correction to Gibbs Free Energy 0.111757 Eh
Sum of electronic and zero-point Energies -305.436484 Eh
Sum of electronic and thermal Energies -305.428437 Eh
Sum of electronic and thermal Enthalpies -305.427492 Eh
Sum of electronic and thermal Free Energies -305.469366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 -4.3693 1.1337 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7552 -51.3508 -43.4114 -7.4256 0.4549 0.9389

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