GENERAL INFO

Title: 000087798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -708.394545447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7477 0.5434 0.0239 0.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1353 -56.5755 -66.3805 4.9678 -0.1865 -0.1380

JOB |

Energies

Energy Value Units
SCF Done: -708.394532676 Eh
Zero-point correction 0.151589 Eh
Thermal correction to Energy 0.161222 Eh
Thermal correction to Enthalpy 0.162167 Eh
Thermal correction to Gibbs Free Energy 0.116937 Eh
Sum of electronic and zero-point Energies -708.242944 Eh
Sum of electronic and thermal Energies -708.233310 Eh
Sum of electronic and thermal Enthalpies -708.232366 Eh
Sum of electronic and thermal Free Energies -708.277595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8002 0.4628 -0.0077 0.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6485 -55.4307 -66.3840 -4.6620 0.0326 -0.0135

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