GENERAL INFO

Title: 000138837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71761
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: -305.527850579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5213 -0.0002 -2.9333 3.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6938 -44.2652 -44.7481 0.0005 -1.7101 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -305.527850586 Eh
Zero-point correction 0.145869 Eh
Thermal correction to Energy 0.152828 Eh
Thermal correction to Enthalpy 0.153772 Eh
Thermal correction to Gibbs Free Energy 0.115218 Eh
Sum of electronic and zero-point Energies -305.381981 Eh
Sum of electronic and thermal Energies -305.375022 Eh
Sum of electronic and thermal Enthalpies -305.374078 Eh
Sum of electronic and thermal Free Energies -305.412633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 0.0000 2.9323 3.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6497 -44.2652 -45.1017 0.0000 -1.7619 0.0000

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