GENERAL INFO

Title: 000247878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O8S2
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: -1941.50595007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 -2.2592 -1.0303 2.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5758 -154.6580 -158.5596 -17.9258 -13.6011 -13.5397

JOB |

Energies

Energy Value Units
SCF Done: -1941.50587131 Eh
Zero-point correction 0.329677 Eh
Thermal correction to Energy 0.356195 Eh
Thermal correction to Enthalpy 0.357139 Eh
Thermal correction to Gibbs Free Energy 0.270524 Eh
Sum of electronic and zero-point Energies -1941.176195 Eh
Sum of electronic and thermal Energies -1941.149676 Eh
Sum of electronic and thermal Enthalpies -1941.148732 Eh
Sum of electronic and thermal Free Energies -1941.235347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 2.2317 0.8344 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9922 -173.7857 -153.4853 14.6157 5.0843 -14.8719

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