GENERAL INFO

Title: 000243225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N4O9
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: -1354.93895963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6153 0.0028 -1.0235 3.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1683 -161.0938 -138.3269 0.0002 -8.2918 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -1354.93895243 Eh
Zero-point correction 0.184951 Eh
Thermal correction to Energy 0.206230 Eh
Thermal correction to Enthalpy 0.207174 Eh
Thermal correction to Gibbs Free Energy 0.130425 Eh
Sum of electronic and zero-point Energies -1354.754002 Eh
Sum of electronic and thermal Energies -1354.732722 Eh
Sum of electronic and thermal Enthalpies -1354.731778 Eh
Sum of electronic and thermal Free Energies -1354.808528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6275 0.0023 -0.9793 3.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4676 -161.0940 -138.0955 -0.0033 -7.5532 0.0058

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