GENERAL INFO

Title: 000243942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147334
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: -2172.21270991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1418 0.1460 0.0622 0.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6672 -216.5659 -189.5122 66.9885 -21.6154 9.0169

JOB |

Energies

Energy Value Units
SCF Done: -2172.21274283 Eh
Zero-point correction 0.408049 Eh
Thermal correction to Energy 0.439612 Eh
Thermal correction to Enthalpy 0.440556 Eh
Thermal correction to Gibbs Free Energy 0.335315 Eh
Sum of electronic and zero-point Energies -2171.804694 Eh
Sum of electronic and thermal Energies -2171.773131 Eh
Sum of electronic and thermal Enthalpies -2171.772187 Eh
Sum of electronic and thermal Free Energies -2171.877427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 0.0976 0.1221 0.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3782 -213.4932 -187.8658 73.2996 10.6466 -5.5481

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