GENERAL INFO

Title: 000087004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 8 O 12
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: -1799.02769792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5365 0.0006 3.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7717 -193.5423 -193.8008 -0.0038 -17.1618 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1799.02768365 Eh
Zero-point correction 0.217271 Eh
Thermal correction to Energy 0.244472 Eh
Thermal correction to Enthalpy 0.245417 Eh
Thermal correction to Gibbs Free Energy 0.156957 Eh
Sum of electronic and zero-point Energies -1798.810413 Eh
Sum of electronic and thermal Energies -1798.783211 Eh
Sum of electronic and thermal Enthalpies -1798.782267 Eh
Sum of electronic and thermal Free Energies -1798.870727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -3.5365 3.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4187 -194.1547 -193.7206 17.2607 -0.0009 0.0002

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