GENERAL INFO

Title: 000268007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O3S
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: -1473.78210417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5894 -2.5974 -2.6138 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9465 -153.1824 -170.6978 11.1782 19.6203 -14.3123

JOB |

Energies

Energy Value Units
SCF Done: -1473.78215402 Eh
Zero-point correction 0.379448 Eh
Thermal correction to Energy 0.404027 Eh
Thermal correction to Enthalpy 0.404972 Eh
Thermal correction to Gibbs Free Energy 0.322473 Eh
Sum of electronic and zero-point Energies -1473.402706 Eh
Sum of electronic and thermal Energies -1473.378127 Eh
Sum of electronic and thermal Enthalpies -1473.377182 Eh
Sum of electronic and thermal Free Energies -1473.459681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5389 -2.6924 -2.5476 4.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9569 -154.6671 -169.2296 12.4754 20.2821 -14.8884

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