GENERAL INFO

Title: 000180525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 7 N 3 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: -1227.77336093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9661 -3.0020 0.2634 4.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7937 -124.1605 -144.5902 6.3140 -1.2649 0.2297

JOB |

Energies

Energy Value Units
SCF Done: -1227.77336619 Eh
Zero-point correction 0.206209 Eh
Thermal correction to Energy 0.224958 Eh
Thermal correction to Enthalpy 0.225902 Eh
Thermal correction to Gibbs Free Energy 0.158349 Eh
Sum of electronic and zero-point Energies -1227.567158 Eh
Sum of electronic and thermal Energies -1227.548409 Eh
Sum of electronic and thermal Enthalpies -1227.547464 Eh
Sum of electronic and thermal Free Energies -1227.615017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9492 -3.0316 -0.1601 4.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5984 -124.0260 -144.5279 -6.0334 -0.7329 -0.9835

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