GENERAL INFO

Title: 000258048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O8S2
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: -2173.40449494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 0.2494 -4.0528 4.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0121 -214.1630 -193.5958 14.7813 1.3287 -1.2125

JOB |

Energies

Energy Value Units
SCF Done: -2173.40442398 Eh
Zero-point correction 0.429513 Eh
Thermal correction to Energy 0.462166 Eh
Thermal correction to Enthalpy 0.463111 Eh
Thermal correction to Gibbs Free Energy 0.361579 Eh
Sum of electronic and zero-point Energies -2172.974911 Eh
Sum of electronic and thermal Energies -2172.942257 Eh
Sum of electronic and thermal Enthalpies -2172.941313 Eh
Sum of electronic and thermal Free Energies -2173.042845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 0.0204 -4.0610 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7904 -211.4527 -190.8002 18.8405 -0.1352 -0.0810

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