GENERAL INFO

Title: 000275201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14OS
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: -900.094032160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 -0.0395 -1.5328 1.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7857 -79.3224 -90.7313 0.4059 12.6692 -0.3726

JOB |

Energies

Energy Value Units
SCF Done: -900.094030225 Eh
Zero-point correction 0.218796 Eh
Thermal correction to Energy 0.232409 Eh
Thermal correction to Enthalpy 0.233353 Eh
Thermal correction to Gibbs Free Energy 0.174324 Eh
Sum of electronic and zero-point Energies -899.875234 Eh
Sum of electronic and thermal Energies -899.861621 Eh
Sum of electronic and thermal Enthalpies -899.860677 Eh
Sum of electronic and thermal Free Energies -899.919706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0720 -0.0208 -1.5329 1.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7217 -79.3106 -90.9775 -0.0860 -12.2631 -0.0814

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