GENERAL INFO

Title: 000094687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 32 O 1 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: -1443.65874746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0424 1.6091 1.9220 2.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1734 -167.1634 -174.5983 4.7396 -12.7274 2.6324

JOB |

Energies

Energy Value Units
SCF Done: -1443.65862051 Eh
Zero-point correction 0.501252 Eh
Thermal correction to Energy 0.527984 Eh
Thermal correction to Enthalpy 0.528928 Eh
Thermal correction to Gibbs Free Energy 0.439604 Eh
Sum of electronic and zero-point Energies -1443.157369 Eh
Sum of electronic and thermal Energies -1443.130637 Eh
Sum of electronic and thermal Enthalpies -1443.129693 Eh
Sum of electronic and thermal Free Energies -1443.219016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 -2.0910 -1.3827 2.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0774 -166.5521 -175.7701 -0.5702 13.7801 -0.2211

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