GENERAL INFO

Title: 000051303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 4 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: -1588.13967901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4112 -2.0134 -3.3467 3.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8639 -169.8325 -175.1011 8.7382 -5.1987 -15.3437

JOB |

Energies

Energy Value Units
SCF Done: -1588.13961258 Eh
Zero-point correction 0.412390 Eh
Thermal correction to Energy 0.438716 Eh
Thermal correction to Enthalpy 0.439660 Eh
Thermal correction to Gibbs Free Energy 0.352310 Eh
Sum of electronic and zero-point Energies -1587.727223 Eh
Sum of electronic and thermal Energies -1587.700896 Eh
Sum of electronic and thermal Enthalpies -1587.699952 Eh
Sum of electronic and thermal Free Energies -1587.787302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3831 -2.4795 3.0217 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0628 -169.2776 -171.6964 -11.1257 -2.7697 15.0159

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