GENERAL INFO

Title: 000247419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O6S2
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: -1944.65097381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1362 0.2589 -0.0324 1.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0248 -186.0169 -157.0770 -10.7502 -1.3140 -11.0046

JOB |

Energies

Energy Value Units
SCF Done: -1944.65091225 Eh
Zero-point correction 0.367091 Eh
Thermal correction to Energy 0.394738 Eh
Thermal correction to Enthalpy 0.395682 Eh
Thermal correction to Gibbs Free Energy 0.307157 Eh
Sum of electronic and zero-point Energies -1944.283821 Eh
Sum of electronic and thermal Energies -1944.256174 Eh
Sum of electronic and thermal Enthalpies -1944.255230 Eh
Sum of electronic and thermal Free Energies -1944.343755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1658 -0.0099 0.0062 1.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4110 -191.2794 -155.2877 -4.9922 -1.6425 7.3781

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