GENERAL INFO

Title: 000172066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3 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: -1401.04055835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1001 4.9862 -0.4319 5.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4002 -159.6191 -153.8264 4.0396 0.6819 -1.9775

JOB |

Energies

Energy Value Units
SCF Done: -1401.04046239 Eh
Zero-point correction 0.430470 Eh
Thermal correction to Energy 0.456504 Eh
Thermal correction to Enthalpy 0.457448 Eh
Thermal correction to Gibbs Free Energy 0.376807 Eh
Sum of electronic and zero-point Energies -1400.609992 Eh
Sum of electronic and thermal Energies -1400.583959 Eh
Sum of electronic and thermal Enthalpies -1400.583015 Eh
Sum of electronic and thermal Free Energies -1400.663655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1022 3.5451 0.2410 5.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4007 -151.3257 -154.4896 7.1918 2.9717 -1.9537

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