GENERAL INFO

Title: 000268486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16OS
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: -1053.51031239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4144 -0.6013 -1.1181 1.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1603 -104.9526 -110.4379 -3.3002 -2.4232 -1.9104

JOB |

Energies

Energy Value Units
SCF Done: -1053.51034553 Eh
Zero-point correction 0.266844 Eh
Thermal correction to Energy 0.282801 Eh
Thermal correction to Enthalpy 0.283745 Eh
Thermal correction to Gibbs Free Energy 0.219757 Eh
Sum of electronic and zero-point Energies -1053.243502 Eh
Sum of electronic and thermal Energies -1053.227545 Eh
Sum of electronic and thermal Enthalpies -1053.226600 Eh
Sum of electronic and thermal Free Energies -1053.290589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 -0.4867 1.1708 1.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4119 -104.6273 -110.8002 3.5680 -2.7115 1.5688

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