GENERAL INFO

Title: 000076070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 6
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: -869.269163785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4788 7.5522 -1.6675 8.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9336 -92.8465 -89.9882 20.6519 0.4856 0.7635

JOB |

Energies

Energy Value Units
SCF Done: -869.269180620 Eh
Zero-point correction 0.164117 Eh
Thermal correction to Energy 0.179159 Eh
Thermal correction to Enthalpy 0.180103 Eh
Thermal correction to Gibbs Free Energy 0.119899 Eh
Sum of electronic and zero-point Energies -869.105064 Eh
Sum of electronic and thermal Energies -869.090022 Eh
Sum of electronic and thermal Enthalpies -869.089078 Eh
Sum of electronic and thermal Free Energies -869.149282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8141 -7.4731 -0.9216 8.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2425 -93.8019 -89.8304 20.8225 -0.7337 -1.9969

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