GENERAL INFO

Title: 000146060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1442.84807037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2721 -1.0132 1.6814 2.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3192 -162.6499 -156.8875 2.0625 5.1014 -13.8442

JOB |

Energies

Energy Value Units
SCF Done: -1442.84805182 Eh
Zero-point correction 0.507461 Eh
Thermal correction to Energy 0.536270 Eh
Thermal correction to Enthalpy 0.537214 Eh
Thermal correction to Gibbs Free Energy 0.441765 Eh
Sum of electronic and zero-point Energies -1442.340591 Eh
Sum of electronic and thermal Energies -1442.311782 Eh
Sum of electronic and thermal Enthalpies -1442.310837 Eh
Sum of electronic and thermal Free Energies -1442.406287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3532 -0.8642 1.7005 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9057 -163.8216 -156.1874 3.3202 3.8218 -14.0186

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