GENERAL INFO

Title: 000143198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 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: -677.006814186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2700 -0.6025 0.0000 3.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3473 -86.8218 -81.3698 0.6040 -0.0029 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -677.006816647 Eh
Zero-point correction 0.137051 Eh
Thermal correction to Energy 0.148141 Eh
Thermal correction to Enthalpy 0.149085 Eh
Thermal correction to Gibbs Free Energy 0.098165 Eh
Sum of electronic and zero-point Energies -676.869766 Eh
Sum of electronic and thermal Energies -676.858675 Eh
Sum of electronic and thermal Enthalpies -676.857731 Eh
Sum of electronic and thermal Free Energies -676.908652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2673 0.6171 0.0001 3.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7572 -86.8290 -81.3699 0.7566 0.0013 -0.0156

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