GENERAL INFO

Title: 000285453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3S2
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: -1825.27233829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3259 0.1274 -2.2893 4.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6990 -164.2898 -157.4963 13.4961 6.7924 -8.6740

JOB |

Energies

Energy Value Units
SCF Done: -1825.27233779 Eh
Zero-point correction 0.301994 Eh
Thermal correction to Energy 0.325699 Eh
Thermal correction to Enthalpy 0.326643 Eh
Thermal correction to Gibbs Free Energy 0.243866 Eh
Sum of electronic and zero-point Energies -1824.970344 Eh
Sum of electronic and thermal Energies -1824.946639 Eh
Sum of electronic and thermal Enthalpies -1824.945695 Eh
Sum of electronic and thermal Free Energies -1825.028472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2515 -2.2342 -0.9474 4.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0023 -163.2180 -159.5306 11.5380 -9.3184 9.1763

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