GENERAL INFO

Title: 000143497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -752.408623347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 1.8278 0.5602 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4390 -79.0883 -72.0380 -0.4508 0.4790 -2.3896

JOB |

Energies

Energy Value Units
SCF Done: -752.408618504 Eh
Zero-point correction 0.266934 Eh
Thermal correction to Energy 0.280581 Eh
Thermal correction to Enthalpy 0.281525 Eh
Thermal correction to Gibbs Free Energy 0.229272 Eh
Sum of electronic and zero-point Energies -752.141684 Eh
Sum of electronic and thermal Energies -752.128038 Eh
Sum of electronic and thermal Enthalpies -752.127094 Eh
Sum of electronic and thermal Free Energies -752.179346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2547 -1.8090 0.6108 1.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5038 -78.2650 -72.1333 -0.3991 -0.3264 2.5074

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