GENERAL INFO

Title: 000162325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 3 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: -1517.82053092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5091 -2.9841 2.0711 3.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0467 -157.2132 -169.1286 -9.6855 -26.1982 -1.8865

JOB |

Energies

Energy Value Units
SCF Done: -1517.82041247 Eh
Zero-point correction 0.502596 Eh
Thermal correction to Energy 0.528628 Eh
Thermal correction to Enthalpy 0.529572 Eh
Thermal correction to Gibbs Free Energy 0.447292 Eh
Sum of electronic and zero-point Energies -1517.317816 Eh
Sum of electronic and thermal Energies -1517.291784 Eh
Sum of electronic and thermal Enthalpies -1517.290840 Eh
Sum of electronic and thermal Free Energies -1517.373120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5549 2.7525 2.3595 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4684 -157.9307 -168.5657 -11.0062 25.0613 2.4086

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