GENERAL INFO

Title: 000283912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22O4S2
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: -2175.23907348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1754 -0.7314 2.0012 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7324 -197.4989 -193.8675 -1.0029 1.9378 -1.5921

JOB |

Energies

Energy Value Units
SCF Done: -2175.23908119 Eh
Zero-point correction 0.419789 Eh
Thermal correction to Energy 0.450946 Eh
Thermal correction to Enthalpy 0.451890 Eh
Thermal correction to Gibbs Free Energy 0.353422 Eh
Sum of electronic and zero-point Energies -2174.819292 Eh
Sum of electronic and thermal Energies -2174.788135 Eh
Sum of electronic and thermal Enthalpies -2174.787191 Eh
Sum of electronic and thermal Free Energies -2174.885659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3092 1.9315 0.8634 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1258 -193.2944 -196.8709 1.9960 2.1950 2.3279

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