GENERAL INFO

Title: 000220667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O6
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: -869.453868727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0051 1.2447 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8151 -107.1884 -92.3914 23.0045 0.0900 -0.0666

JOB |

Energies

Energy Value Units
SCF Done: -869.453868904 Eh
Zero-point correction 0.163190 Eh
Thermal correction to Energy 0.179618 Eh
Thermal correction to Enthalpy 0.180562 Eh
Thermal correction to Gibbs Free Energy 0.115534 Eh
Sum of electronic and zero-point Energies -869.290678 Eh
Sum of electronic and thermal Energies -869.274251 Eh
Sum of electronic and thermal Enthalpies -869.273307 Eh
Sum of electronic and thermal Free Energies -869.338335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0003 1.2447 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9938 -107.0100 -92.2453 23.1062 0.0065 -0.0053

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