GENERAL INFO

Title: 000065443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 O 2 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: -1443.86129618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 2.3467 0.9503 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8206 -155.3993 -170.3337 5.6192 3.1405 0.4040

JOB |

Energies

Energy Value Units
SCF Done: -1443.86130119 Eh
Zero-point correction 0.515786 Eh
Thermal correction to Energy 0.544297 Eh
Thermal correction to Enthalpy 0.545241 Eh
Thermal correction to Gibbs Free Energy 0.456320 Eh
Sum of electronic and zero-point Energies -1443.345515 Eh
Sum of electronic and thermal Energies -1443.317004 Eh
Sum of electronic and thermal Enthalpies -1443.316060 Eh
Sum of electronic and thermal Free Energies -1443.404981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8999 2.3401 -0.9486 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7222 -155.1019 -170.4410 -5.3111 3.1302 -0.3360

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