GENERAL INFO

Title: 000021996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13943
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: -305.570819908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8417 1.4605 1.1065 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6436 -40.4998 -44.5145 3.8967 0.1245 -0.7044

JOB |

Energies

Energy Value Units
SCF Done: -305.570826602 Eh
Zero-point correction 0.145683 Eh
Thermal correction to Energy 0.153126 Eh
Thermal correction to Enthalpy 0.154070 Eh
Thermal correction to Gibbs Free Energy 0.114468 Eh
Sum of electronic and zero-point Energies -305.425144 Eh
Sum of electronic and thermal Energies -305.417701 Eh
Sum of electronic and thermal Enthalpies -305.416757 Eh
Sum of electronic and thermal Free Energies -305.456359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6388 2.2321 1.1652 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9774 -45.4926 -44.6105 2.9428 -0.1523 -0.8015

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