GENERAL INFO

Title: 000248822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O8S2
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: -2172.23084728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6597 4.4910 4.5686 9.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8919 -169.2116 -203.7147 -8.5326 -3.4294 8.0639

JOB |

Energies

Energy Value Units
SCF Done: -2172.23070671 Eh
Zero-point correction 0.406883 Eh
Thermal correction to Energy 0.439447 Eh
Thermal correction to Enthalpy 0.440391 Eh
Thermal correction to Gibbs Free Energy 0.335755 Eh
Sum of electronic and zero-point Energies -2171.823823 Eh
Sum of electronic and thermal Energies -2171.791260 Eh
Sum of electronic and thermal Enthalpies -2171.790315 Eh
Sum of electronic and thermal Free Energies -2171.894952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5364 -4.8597 -4.3644 9.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5167 -152.1848 -204.0920 -4.7142 3.0269 3.3776

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