GENERAL INFO

Title: 000015899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2 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: -863.340518260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1009 -5.5671 1.2775 5.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4780 -83.7380 -83.5299 -0.4186 -0.2176 0.6357

JOB |

Energies

Energy Value Units
SCF Done: -863.340414466 Eh
Zero-point correction 0.244970 Eh
Thermal correction to Energy 0.260997 Eh
Thermal correction to Enthalpy 0.261941 Eh
Thermal correction to Gibbs Free Energy 0.202991 Eh
Sum of electronic and zero-point Energies -863.095445 Eh
Sum of electronic and thermal Energies -863.079418 Eh
Sum of electronic and thermal Enthalpies -863.078474 Eh
Sum of electronic and thermal Free Energies -863.137423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 5.7130 0.0178 5.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4725 -84.2880 -83.2655 -0.0187 0.2577 0.0079

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