GENERAL INFO

Title: 000001422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1551.33087488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8266 -6.8934 1.0152 7.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2832 -184.6626 -169.5517 -5.0771 2.2653 -2.2536

JOB |

Energies

Energy Value Units
SCF Done: -1551.33096111 Eh
Zero-point correction 0.426585 Eh
Thermal correction to Energy 0.453769 Eh
Thermal correction to Enthalpy 0.454714 Eh
Thermal correction to Gibbs Free Energy 0.370477 Eh
Sum of electronic and zero-point Energies -1550.904376 Eh
Sum of electronic and thermal Energies -1550.877192 Eh
Sum of electronic and thermal Enthalpies -1550.876248 Eh
Sum of electronic and thermal Free Energies -1550.960484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5050 -6.7146 0.7256 7.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1032 -182.5330 -169.6111 -7.7519 1.7868 -3.5484

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