GENERAL INFO

Title: 000144732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1 S 1
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: -901.279331009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.0600 2.3177 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2631 -96.0057 -84.1840 11.4769 -1.0790 1.5884

JOB |

Energies

Energy Value Units
SCF Done: -901.279377399 Eh
Zero-point correction 0.242580 Eh
Thermal correction to Energy 0.256239 Eh
Thermal correction to Enthalpy 0.257183 Eh
Thermal correction to Gibbs Free Energy 0.203779 Eh
Sum of electronic and zero-point Energies -901.036797 Eh
Sum of electronic and thermal Energies -901.023139 Eh
Sum of electronic and thermal Enthalpies -901.022194 Eh
Sum of electronic and thermal Free Energies -901.075598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 -0.3934 2.2821 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4944 -90.7401 -84.9583 11.7359 3.8456 -3.2932

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