GENERAL INFO

Title: 000271317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5O
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: -541.783373300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0542 -7.8269 0.4095 7.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8986 -72.6255 -65.3755 -9.5450 3.1156 0.1253

JOB |

Energies

Energy Value Units
SCF Done: -541.783374350 Eh
Zero-point correction 0.111878 Eh
Thermal correction to Energy 0.120610 Eh
Thermal correction to Enthalpy 0.121555 Eh
Thermal correction to Gibbs Free Energy 0.078518 Eh
Sum of electronic and zero-point Energies -541.671496 Eh
Sum of electronic and thermal Energies -541.662764 Eh
Sum of electronic and thermal Enthalpies -541.661820 Eh
Sum of electronic and thermal Free Energies -541.704856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1047 -7.8273 0.2292 7.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5649 -72.9604 -65.5390 -9.6640 1.9936 0.6197

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