GENERAL INFO

Title: 000289360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O4S
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: -1592.77130567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2447 -3.5918 5.3779 6.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5920 -180.1826 -174.0426 -26.1760 32.9233 -0.9895

JOB |

Energies

Energy Value Units
SCF Done: -1592.77118705 Eh
Zero-point correction 0.495926 Eh
Thermal correction to Energy 0.526656 Eh
Thermal correction to Enthalpy 0.527600 Eh
Thermal correction to Gibbs Free Energy 0.428988 Eh
Sum of electronic and zero-point Energies -1592.275261 Eh
Sum of electronic and thermal Energies -1592.244531 Eh
Sum of electronic and thermal Enthalpies -1592.243587 Eh
Sum of electronic and thermal Free Energies -1592.342199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6165 6.3817 -0.1879 6.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2018 -179.5587 -178.6280 38.3685 3.2733 -1.9745

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