GENERAL INFO

Title: 000289041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180823
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: -541.846265736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2459 0.7961 0.0003 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4592 -56.0093 -65.4482 5.6713 0.0011 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -541.846265951 Eh
Zero-point correction 0.111678 Eh
Thermal correction to Energy 0.121215 Eh
Thermal correction to Enthalpy 0.122159 Eh
Thermal correction to Gibbs Free Energy 0.076833 Eh
Sum of electronic and zero-point Energies -541.734588 Eh
Sum of electronic and thermal Energies -541.725051 Eh
Sum of electronic and thermal Enthalpies -541.724107 Eh
Sum of electronic and thermal Free Energies -541.769433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2549 -0.7468 0.0003 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4983 -56.0927 -65.4482 5.9131 -0.0012 -0.0009

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