GENERAL INFO

Title: 000090040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 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: -677.334643660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0791 1.3258 -0.8196 5.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2493 -76.7893 -73.9909 0.8158 0.4027 0.5663

JOB |

Energies

Energy Value Units
SCF Done: -677.334659270 Eh
Zero-point correction 0.155439 Eh
Thermal correction to Energy 0.167468 Eh
Thermal correction to Enthalpy 0.168412 Eh
Thermal correction to Gibbs Free Energy 0.116975 Eh
Sum of electronic and zero-point Energies -677.179220 Eh
Sum of electronic and thermal Energies -677.167191 Eh
Sum of electronic and thermal Enthalpies -677.166247 Eh
Sum of electronic and thermal Free Energies -677.217684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0761 -1.4769 0.5251 5.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0271 -76.6334 -73.7579 -0.2020 -1.1667 -0.2668

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