GENERAL INFO

Title: 000137050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.902541406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0394 3.2312 0.0015 13.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0233 -51.3367 -66.8252 -4.8820 0.0016 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -599.902535019 Eh
Zero-point correction 0.113409 Eh
Thermal correction to Energy 0.123822 Eh
Thermal correction to Enthalpy 0.124766 Eh
Thermal correction to Gibbs Free Energy 0.075885 Eh
Sum of electronic and zero-point Energies -599.789126 Eh
Sum of electronic and thermal Energies -599.778713 Eh
Sum of electronic and thermal Enthalpies -599.777769 Eh
Sum of electronic and thermal Free Energies -599.826650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3330 2.8647 0.0015 13.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5719 -51.6419 -66.8249 -4.4764 0.0016 0.0002

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