GENERAL INFO

Title: 000068582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1591.55069130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5481 -1.6452 3.7605 4.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0645 -175.2578 -180.6023 2.7231 10.3226 4.9556

JOB |

Energies

Energy Value Units
SCF Done: -1591.55061515 Eh
Zero-point correction 0.476204 Eh
Thermal correction to Energy 0.505538 Eh
Thermal correction to Enthalpy 0.506482 Eh
Thermal correction to Gibbs Free Energy 0.414821 Eh
Sum of electronic and zero-point Energies -1591.074411 Eh
Sum of electronic and thermal Energies -1591.045077 Eh
Sum of electronic and thermal Enthalpies -1591.044133 Eh
Sum of electronic and thermal Free Energies -1591.135794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5623 0.7627 -4.0309 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8645 -173.3721 -181.9554 -5.5063 -8.3296 3.5668

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