GENERAL INFO

Title: 000208910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 5 S 1
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: -1432.40106164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 -1.5046 -4.0367 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4603 -130.0953 -151.2732 -4.2572 -34.4005 -7.7304

JOB |

Energies

Energy Value Units
SCF Done: -1432.40105916 Eh
Zero-point correction 0.333429 Eh
Thermal correction to Energy 0.357818 Eh
Thermal correction to Enthalpy 0.358762 Eh
Thermal correction to Gibbs Free Energy 0.276854 Eh
Sum of electronic and zero-point Energies -1432.067630 Eh
Sum of electronic and thermal Energies -1432.043241 Eh
Sum of electronic and thermal Enthalpies -1432.042297 Eh
Sum of electronic and thermal Free Energies -1432.124206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8061 0.0512 4.0249 4.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2435 -132.4982 -141.7694 -17.2435 25.3115 2.9108

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