GENERAL INFO

Title: 000036155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 6 S 2
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: -2018.22761432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1460 6.0899 -0.0705 6.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4427 -163.1209 -185.5411 -0.2657 -63.2613 -0.1590

JOB |

Energies

Energy Value Units
SCF Done: -2018.22761388 Eh
Zero-point correction 0.327062 Eh
Thermal correction to Energy 0.356289 Eh
Thermal correction to Enthalpy 0.357233 Eh
Thermal correction to Gibbs Free Energy 0.259239 Eh
Sum of electronic and zero-point Energies -2017.900552 Eh
Sum of electronic and thermal Energies -2017.871325 Eh
Sum of electronic and thermal Enthalpies -2017.870381 Eh
Sum of electronic and thermal Free Energies -2017.968375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 6.0900 0.0375 6.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4086 -162.2485 -181.5750 0.8125 -64.5943 0.0891

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