GENERAL INFO

Title: 000237546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144402
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: -305.580380736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1512 0.8869 0.9264 4.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8309 -45.1527 -40.3252 -7.0308 0.4728 0.2177

JOB |

Energies

Energy Value Units
SCF Done: -305.580390004 Eh
Zero-point correction 0.144959 Eh
Thermal correction to Energy 0.153674 Eh
Thermal correction to Enthalpy 0.154618 Eh
Thermal correction to Gibbs Free Energy 0.111642 Eh
Sum of electronic and zero-point Energies -305.435431 Eh
Sum of electronic and thermal Energies -305.426716 Eh
Sum of electronic and thermal Enthalpies -305.425772 Eh
Sum of electronic and thermal Free Energies -305.468748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0939 0.9957 1.0609 4.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4122 -45.9677 -40.4344 -7.7534 -0.7676 -0.4853

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