GENERAL INFO

Title: 000255580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O
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: -432.454771600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4668 -2.5164 0.0004 4.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9120 -50.3793 -53.0783 -13.1097 0.0016 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -432.454784618 Eh
Zero-point correction 0.100767 Eh
Thermal correction to Energy 0.108135 Eh
Thermal correction to Enthalpy 0.109080 Eh
Thermal correction to Gibbs Free Energy 0.068060 Eh
Sum of electronic and zero-point Energies -432.354018 Eh
Sum of electronic and thermal Energies -432.346649 Eh
Sum of electronic and thermal Enthalpies -432.345705 Eh
Sum of electronic and thermal Free Energies -432.386724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3789 -2.6333 -0.0004 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5673 -51.2362 -53.0786 12.7622 0.0017 -0.0009

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