GENERAL INFO

Title: 000286203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O3S
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: -1511.66898281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 -5.8451 -0.3298 5.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9701 -155.7634 -164.6306 25.3039 -6.5095 -4.5209

JOB |

Energies

Energy Value Units
SCF Done: -1511.66895774 Eh
Zero-point correction 0.383272 Eh
Thermal correction to Energy 0.409137 Eh
Thermal correction to Enthalpy 0.410081 Eh
Thermal correction to Gibbs Free Energy 0.322136 Eh
Sum of electronic and zero-point Energies -1511.285686 Eh
Sum of electronic and thermal Energies -1511.259821 Eh
Sum of electronic and thermal Enthalpies -1511.258877 Eh
Sum of electronic and thermal Free Energies -1511.346822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8189 -5.6648 -1.2293 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4821 -160.7523 -166.1047 22.1524 -3.5997 -3.6329

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