GENERAL INFO

Title: 000066240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39559
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: -822.570494534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8673 0.2973 -1.6651 1.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7173 -67.6940 -82.9075 -0.1612 3.0199 1.5263

JOB |

Energies

Energy Value Units
SCF Done: -822.570502325 Eh
Zero-point correction 0.173209 Eh
Thermal correction to Energy 0.183677 Eh
Thermal correction to Enthalpy 0.184621 Eh
Thermal correction to Gibbs Free Energy 0.136738 Eh
Sum of electronic and zero-point Energies -822.397294 Eh
Sum of electronic and thermal Energies -822.386825 Eh
Sum of electronic and thermal Enthalpies -822.385881 Eh
Sum of electronic and thermal Free Energies -822.433765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9755 0.0561 1.6303 1.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1826 -67.7523 -82.6327 -0.8301 3.0862 -0.3077

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