GENERAL INFO

Title: 000286858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5
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: -469.018229722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1100 3.8192 -0.1889 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7542 -63.9911 -57.8101 2.5940 -0.1673 0.1918

JOB |

Energies

Energy Value Units
SCF Done: -469.018229494 Eh
Zero-point correction 0.149070 Eh
Thermal correction to Energy 0.159649 Eh
Thermal correction to Enthalpy 0.160593 Eh
Thermal correction to Gibbs Free Energy 0.113024 Eh
Sum of electronic and zero-point Energies -468.869160 Eh
Sum of electronic and thermal Energies -468.858581 Eh
Sum of electronic and thermal Enthalpies -468.857636 Eh
Sum of electronic and thermal Free Energies -468.905205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2841 3.7689 -0.0039 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3841 -64.2742 -57.8063 -2.3764 -0.0162 0.0191

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