GENERAL INFO

Title: 000265776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3
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: -358.508618229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3932 -0.0202 0.0000 0.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8945 -48.3206 -49.6904 3.1899 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -358.508624716 Eh
Zero-point correction 0.119295 Eh
Thermal correction to Energy 0.126576 Eh
Thermal correction to Enthalpy 0.127520 Eh
Thermal correction to Gibbs Free Energy 0.087339 Eh
Sum of electronic and zero-point Energies -358.389330 Eh
Sum of electronic and thermal Energies -358.382049 Eh
Sum of electronic and thermal Enthalpies -358.381105 Eh
Sum of electronic and thermal Free Energies -358.421285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 0.0161 0.0000 0.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0491 -48.2525 -49.6905 3.3472 -0.0003 -0.0002

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