GENERAL INFO

Title: 000077494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 1
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: -525.799433400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4417 -3.2168 0.0000 3.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7711 -70.3539 -64.1969 -1.1242 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -525.799448363 Eh
Zero-point correction 0.123290 Eh
Thermal correction to Energy 0.131988 Eh
Thermal correction to Enthalpy 0.132932 Eh
Thermal correction to Gibbs Free Energy 0.089490 Eh
Sum of electronic and zero-point Energies -525.676158 Eh
Sum of electronic and thermal Energies -525.667460 Eh
Sum of electronic and thermal Enthalpies -525.666516 Eh
Sum of electronic and thermal Free Energies -525.709958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6973 -3.1712 0.0000 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1058 -70.0948 -64.1972 -2.2819 -0.0003 -0.0005

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