GENERAL INFO

Title: 000242074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146309
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: -305.488985982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0105 -1.6058 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4126 -45.0765 -40.9168 1.1571 0.0013 -0.0348

JOB |

Energies

Energy Value Units
SCF Done: -305.489003010 Eh
Zero-point correction 0.144794 Eh
Thermal correction to Energy 0.152123 Eh
Thermal correction to Enthalpy 0.153067 Eh
Thermal correction to Gibbs Free Energy 0.113025 Eh
Sum of electronic and zero-point Energies -305.344209 Eh
Sum of electronic and thermal Energies -305.336880 Eh
Sum of electronic and thermal Enthalpies -305.335936 Eh
Sum of electronic and thermal Free Energies -305.375978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -1.6057 -0.0041 1.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5647 -41.3596 -44.9244 0.0012 -1.5270 0.0006

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