GENERAL INFO

Title: 000252375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154395
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: -1592.96424311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6180 -0.0741 2.6922 2.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5918 -163.0306 -171.0532 -22.7869 -21.6880 -12.2572

JOB |

Energies

Energy Value Units
SCF Done: -1592.96400655 Eh
Zero-point correction 0.503501 Eh
Thermal correction to Energy 0.532209 Eh
Thermal correction to Enthalpy 0.533153 Eh
Thermal correction to Gibbs Free Energy 0.444834 Eh
Sum of electronic and zero-point Energies -1592.460506 Eh
Sum of electronic and thermal Energies -1592.431798 Eh
Sum of electronic and thermal Enthalpies -1592.430854 Eh
Sum of electronic and thermal Free Energies -1592.519172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7597 0.0945 -2.6550 2.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2248 -155.8441 -174.7897 2.7100 27.6864 -6.0814

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