GENERAL INFO

Title: 000055409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: -1437.60692187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8976 -1.2557 2.7585 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9879 -148.7036 -165.4977 4.1387 2.8035 1.2334

JOB |

Energies

Energy Value Units
SCF Done: -1437.60687381 Eh
Zero-point correction 0.389411 Eh
Thermal correction to Energy 0.413854 Eh
Thermal correction to Enthalpy 0.414798 Eh
Thermal correction to Gibbs Free Energy 0.333695 Eh
Sum of electronic and zero-point Energies -1437.217463 Eh
Sum of electronic and thermal Energies -1437.193020 Eh
Sum of electronic and thermal Enthalpies -1437.192076 Eh
Sum of electronic and thermal Free Energies -1437.273179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8349 1.4119 -2.7021 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7429 -148.9834 -164.6831 -3.9694 -2.4205 1.8562

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