GENERAL INFO

Title: 000005394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 6 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: -710.295133322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9080 3.2225 0.0001 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9279 -92.9382 -79.2194 -16.6356 -0.0032 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -710.295133451 Eh
Zero-point correction 0.136024 Eh
Thermal correction to Energy 0.147219 Eh
Thermal correction to Enthalpy 0.148163 Eh
Thermal correction to Gibbs Free Energy 0.098395 Eh
Sum of electronic and zero-point Energies -710.159110 Eh
Sum of electronic and thermal Energies -710.147915 Eh
Sum of electronic and thermal Enthalpies -710.146971 Eh
Sum of electronic and thermal Free Energies -710.196739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9062 3.2235 0.0001 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9629 -92.8487 -79.2194 -16.6334 -0.0022 -0.0035

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