GENERAL INFO

Title: 000159609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 3
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: -357.253011401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4175 4.3438 -0.6766 5.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3434 -41.6186 -50.5105 2.2617 1.0391 -1.5051

JOB |

Energies

Energy Value Units
SCF Done: -357.253006607 Eh
Zero-point correction 0.096912 Eh
Thermal correction to Energy 0.102849 Eh
Thermal correction to Enthalpy 0.103793 Eh
Thermal correction to Gibbs Free Energy 0.067161 Eh
Sum of electronic and zero-point Energies -357.156095 Eh
Sum of electronic and thermal Energies -357.150158 Eh
Sum of electronic and thermal Enthalpies -357.149214 Eh
Sum of electronic and thermal Free Energies -357.185846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3496 4.4245 0.4579 5.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4280 -41.9915 -50.6694 -2.4399 0.7611 1.1099

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