GENERAL INFO

Title: 000267387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O3
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: -676.110679843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9043 -6.1261 0.0009 7.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7729 -81.9171 -75.1613 -23.9517 0.0061 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -676.110677479 Eh
Zero-point correction 0.131294 Eh
Thermal correction to Energy 0.142612 Eh
Thermal correction to Enthalpy 0.143556 Eh
Thermal correction to Gibbs Free Energy 0.093013 Eh
Sum of electronic and zero-point Energies -675.979384 Eh
Sum of electronic and thermal Energies -675.968066 Eh
Sum of electronic and thermal Enthalpies -675.967121 Eh
Sum of electronic and thermal Free Energies -676.017665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8336 -6.1819 0.0009 7.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6491 -81.3231 -75.1614 -23.7557 0.0058 -0.0013

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