GENERAL INFO

Title: 000036628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -709.581434201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 -0.5075 -0.1193 0.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5563 -60.6924 -65.5630 0.7185 -1.7471 -0.5150

JOB |

Energies

Energy Value Units
SCF Done: -709.581434980 Eh
Zero-point correction 0.175966 Eh
Thermal correction to Energy 0.186395 Eh
Thermal correction to Enthalpy 0.187340 Eh
Thermal correction to Gibbs Free Energy 0.139285 Eh
Sum of electronic and zero-point Energies -709.405469 Eh
Sum of electronic and thermal Energies -709.395040 Eh
Sum of electronic and thermal Enthalpies -709.394095 Eh
Sum of electronic and thermal Free Energies -709.442150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 0.4766 0.2121 0.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5136 -60.5515 -65.5944 -0.9376 1.5241 0.4768

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