GENERAL INFO

Title: 000139391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -822.544022569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7413 -0.3981 -0.3849 0.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7990 -77.0831 -75.0415 1.4701 -0.6007 -0.7202

JOB |

Energies

Energy Value Units
SCF Done: -822.543987608 Eh
Zero-point correction 0.172753 Eh
Thermal correction to Energy 0.183115 Eh
Thermal correction to Enthalpy 0.184059 Eh
Thermal correction to Gibbs Free Energy 0.132518 Eh
Sum of electronic and zero-point Energies -822.371234 Eh
Sum of electronic and thermal Energies -822.360873 Eh
Sum of electronic and thermal Enthalpies -822.359929 Eh
Sum of electronic and thermal Free Energies -822.411470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7920 0.4199 -0.2284 0.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1289 -75.4099 -76.7484 0.2265 1.2944 1.2114

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