GENERAL INFO

Title: 000006954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 3 O 7
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: -919.944676773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6610 1.9212 -0.0189 2.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5961 -111.7905 -85.6655 3.9462 0.4007 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -919.944672502 Eh
Zero-point correction 0.105273 Eh
Thermal correction to Energy 0.117574 Eh
Thermal correction to Enthalpy 0.118518 Eh
Thermal correction to Gibbs Free Energy 0.065518 Eh
Sum of electronic and zero-point Energies -919.839399 Eh
Sum of electronic and thermal Energies -919.827099 Eh
Sum of electronic and thermal Enthalpies -919.826155 Eh
Sum of electronic and thermal Free Energies -919.879155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 -1.8196 0.0018 2.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6285 -112.7759 -85.6586 3.7635 0.0198 -0.0020

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