GENERAL INFO

Title: 000187766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 2
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: -616.938779114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3171 -1.2540 -0.0054 4.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6225 -76.6194 -64.7532 6.4285 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -616.938776961 Eh
Zero-point correction 0.113739 Eh
Thermal correction to Energy 0.123600 Eh
Thermal correction to Enthalpy 0.124544 Eh
Thermal correction to Gibbs Free Energy 0.077604 Eh
Sum of electronic and zero-point Energies -616.825038 Eh
Sum of electronic and thermal Energies -616.815177 Eh
Sum of electronic and thermal Enthalpies -616.814233 Eh
Sum of electronic and thermal Free Energies -616.861173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2415 -1.4898 -0.0048 4.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6719 -77.3143 -64.7533 6.9663 -0.0013 -0.0036

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