GENERAL INFO

Title: 000085521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54196
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: -863.446516144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6488 1.0823 1.2691 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4544 -77.6382 -78.2725 -3.6286 -3.7652 -5.5471

JOB |

Energies

Energy Value Units
SCF Done: -863.446507189 Eh
Zero-point correction 0.250196 Eh
Thermal correction to Energy 0.265671 Eh
Thermal correction to Enthalpy 0.266615 Eh
Thermal correction to Gibbs Free Energy 0.205268 Eh
Sum of electronic and zero-point Energies -863.196312 Eh
Sum of electronic and thermal Energies -863.180836 Eh
Sum of electronic and thermal Enthalpies -863.179892 Eh
Sum of electronic and thermal Free Energies -863.241239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 1.0304 1.2580 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7241 -76.9978 -78.0433 -4.0117 -3.9095 -5.1118

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