GENERAL INFO

Title: 000284339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O2S
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: -1441.29592923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 -1.9458 -6.1360 6.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3360 -155.9193 -185.8132 1.2498 4.5776 -2.6171

JOB |

Energies

Energy Value Units
SCF Done: -1441.29585771 Eh
Zero-point correction 0.466398 Eh
Thermal correction to Energy 0.495439 Eh
Thermal correction to Enthalpy 0.496384 Eh
Thermal correction to Gibbs Free Energy 0.402396 Eh
Sum of electronic and zero-point Energies -1440.829460 Eh
Sum of electronic and thermal Energies -1440.800418 Eh
Sum of electronic and thermal Enthalpies -1440.799474 Eh
Sum of electronic and thermal Free Energies -1440.893462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 -2.4653 -5.9451 6.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4671 -156.4641 -183.9870 1.5654 5.7356 -4.7701

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