GENERAL INFO

Title: 000284361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2S
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: -1284.29696041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3988 -6.8737 1.5037 7.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9917 -158.6639 -137.2029 6.3999 -4.2802 7.2445

JOB |

Energies

Energy Value Units
SCF Done: -1284.29682395 Eh
Zero-point correction 0.355097 Eh
Thermal correction to Energy 0.378105 Eh
Thermal correction to Enthalpy 0.379049 Eh
Thermal correction to Gibbs Free Energy 0.300518 Eh
Sum of electronic and zero-point Energies -1283.941727 Eh
Sum of electronic and thermal Energies -1283.918719 Eh
Sum of electronic and thermal Enthalpies -1283.917775 Eh
Sum of electronic and thermal Free Energies -1283.996306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 -7.0136 -0.5489 7.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1189 -159.2693 -135.1264 8.4112 -1.9112 -0.4877

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