GENERAL INFO

Title: 000135370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 2 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: -1440.19183171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6735 -1.2097 1.7622 5.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1364 -159.5143 -162.2492 -7.6007 17.3899 -6.7732

JOB |

Energies

Energy Value Units
SCF Done: -1440.19181680 Eh
Zero-point correction 0.445743 Eh
Thermal correction to Energy 0.472717 Eh
Thermal correction to Enthalpy 0.473662 Eh
Thermal correction to Gibbs Free Energy 0.387967 Eh
Sum of electronic and zero-point Energies -1439.746074 Eh
Sum of electronic and thermal Energies -1439.719099 Eh
Sum of electronic and thermal Enthalpies -1439.718155 Eh
Sum of electronic and thermal Free Energies -1439.803850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6416 1.8339 1.2238 5.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2399 -156.0443 -166.1408 -13.1035 -13.2541 4.0916

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