GENERAL INFO

Title: 000257650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O10S2
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: -2348.45852457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6103 5.0573 -4.6429 8.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3350 -192.2589 -204.7384 -1.7205 -1.7786 -10.8665

JOB |

Energies

Energy Value Units
SCF Done: -2348.45850826 Eh
Zero-point correction 0.278517 Eh
Thermal correction to Energy 0.308942 Eh
Thermal correction to Enthalpy 0.309887 Eh
Thermal correction to Gibbs Free Energy 0.211854 Eh
Sum of electronic and zero-point Energies -2348.179991 Eh
Sum of electronic and thermal Energies -2348.149566 Eh
Sum of electronic and thermal Enthalpies -2348.148622 Eh
Sum of electronic and thermal Free Energies -2348.246654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6304 -5.0929 -4.5792 8.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2790 -192.3757 -204.4943 -2.2862 1.2052 10.7127

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