GENERAL INFO

Title: 000266503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6S2
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: -2049.11961405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 12.3715 0.0052 12.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5893 -161.5812 -172.7797 -0.0031 7.4149 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2049.11961746 Eh
Zero-point correction 0.283941 Eh
Thermal correction to Energy 0.311596 Eh
Thermal correction to Enthalpy 0.312540 Eh
Thermal correction to Gibbs Free Energy 0.217246 Eh
Sum of electronic and zero-point Energies -2048.835677 Eh
Sum of electronic and thermal Energies -2048.808022 Eh
Sum of electronic and thermal Enthalpies -2048.807078 Eh
Sum of electronic and thermal Free Energies -2048.902371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 12.3714 -0.0009 12.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8464 -159.0868 -172.5239 0.0006 7.5337 0.0004

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