GENERAL INFO

Title: 000142709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76161
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: -709.547642396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 1.3011 2.4592 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0280 -61.6543 -65.1677 1.7282 0.8068 -2.0253

JOB |

Energies

Energy Value Units
SCF Done: -709.547568397 Eh
Zero-point correction 0.180065 Eh
Thermal correction to Energy 0.187968 Eh
Thermal correction to Enthalpy 0.188912 Eh
Thermal correction to Gibbs Free Energy 0.148048 Eh
Sum of electronic and zero-point Energies -709.367503 Eh
Sum of electronic and thermal Energies -709.359600 Eh
Sum of electronic and thermal Enthalpies -709.358656 Eh
Sum of electronic and thermal Free Energies -709.399520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3960 1.0946 -2.5624 2.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7705 -61.7200 -64.8360 -1.5481 0.8836 1.7001

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