GENERAL INFO

Title: 000075629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47928
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: -525.782124488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 0.7844 0.0374 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0840 -83.1503 -64.1772 4.1575 0.2925 -0.1231

JOB |

Energies

Energy Value Units
SCF Done: -525.782117795 Eh
Zero-point correction 0.122482 Eh
Thermal correction to Energy 0.131301 Eh
Thermal correction to Enthalpy 0.132245 Eh
Thermal correction to Gibbs Free Energy 0.088489 Eh
Sum of electronic and zero-point Energies -525.659636 Eh
Sum of electronic and thermal Energies -525.650817 Eh
Sum of electronic and thermal Enthalpies -525.649873 Eh
Sum of electronic and thermal Free Energies -525.693629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2462 0.5784 -0.0132 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5712 -83.5893 -64.1794 -0.1452 0.0383 -0.0177

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