GENERAL INFO

Title: 000267549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O6S
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: -1545.60117947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2412 -0.6826 -4.0930 4.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2666 -147.6211 -156.9251 11.2665 -35.0200 -6.0753

JOB |

Energies

Energy Value Units
SCF Done: -1545.60113095 Eh
Zero-point correction 0.345410 Eh
Thermal correction to Energy 0.370782 Eh
Thermal correction to Enthalpy 0.371727 Eh
Thermal correction to Gibbs Free Energy 0.282962 Eh
Sum of electronic and zero-point Energies -1545.255721 Eh
Sum of electronic and thermal Energies -1545.230349 Eh
Sum of electronic and thermal Enthalpies -1545.229404 Eh
Sum of electronic and thermal Free Energies -1545.318169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6311 3.5384 1.6733 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9159 -166.1248 -151.2543 -24.9209 -1.5653 -0.1948

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