GENERAL INFO

Title: 000257905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O7
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: -1172.80116699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6713 0.5397 -1.8049 4.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8186 -150.7362 -128.3389 -1.9527 -11.7362 8.8050

JOB |

Energies

Energy Value Units
SCF Done: -1172.80117893 Eh
Zero-point correction 0.203184 Eh
Thermal correction to Energy 0.222592 Eh
Thermal correction to Enthalpy 0.223537 Eh
Thermal correction to Gibbs Free Energy 0.152299 Eh
Sum of electronic and zero-point Energies -1172.597995 Eh
Sum of electronic and thermal Energies -1172.578586 Eh
Sum of electronic and thermal Enthalpies -1172.577642 Eh
Sum of electronic and thermal Free Energies -1172.648880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8015 0.9002 1.3284 4.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9475 -153.4370 -126.4128 -4.7386 -10.8334 5.4527

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