GENERAL INFO

Title: 000139437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71363
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: -709.566723550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8110 -0.3394 2.0134 2.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2206 -56.7805 -64.9164 1.4249 -2.7889 1.1647

JOB |

Energies

Energy Value Units
SCF Done: -709.566656604 Eh
Zero-point correction 0.180087 Eh
Thermal correction to Energy 0.188004 Eh
Thermal correction to Enthalpy 0.188948 Eh
Thermal correction to Gibbs Free Energy 0.148045 Eh
Sum of electronic and zero-point Energies -709.386569 Eh
Sum of electronic and thermal Energies -709.378653 Eh
Sum of electronic and thermal Enthalpies -709.377709 Eh
Sum of electronic and thermal Free Energies -709.418611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2601 0.3793 1.7600 2.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5012 -56.6940 -62.9584 1.1198 2.3165 -1.0292

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