GENERAL INFO

Title: 000150500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1021.52516149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2515 1.1732 -5.0659 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5028 -113.8460 -114.5996 -20.7736 8.5089 1.3320

JOB |

Energies

Energy Value Units
SCF Done: -1021.52511604 Eh
Zero-point correction 0.188233 Eh
Thermal correction to Energy 0.204565 Eh
Thermal correction to Enthalpy 0.205509 Eh
Thermal correction to Gibbs Free Energy 0.142188 Eh
Sum of electronic and zero-point Energies -1021.336883 Eh
Sum of electronic and thermal Energies -1021.320551 Eh
Sum of electronic and thermal Enthalpies -1021.319607 Eh
Sum of electronic and thermal Free Energies -1021.382928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 1.5854 -4.9246 5.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0791 -112.4750 -113.4312 -21.4736 6.6927 0.3424

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