GENERAL INFO

Title: 000165858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 3 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: -977.697822424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3717 3.1202 -0.5071 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6117 -95.2131 -94.9599 11.1035 -1.7773 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -977.697823290 Eh
Zero-point correction 0.280070 Eh
Thermal correction to Energy 0.298425 Eh
Thermal correction to Enthalpy 0.299369 Eh
Thermal correction to Gibbs Free Energy 0.230156 Eh
Sum of electronic and zero-point Energies -977.417753 Eh
Sum of electronic and thermal Energies -977.399398 Eh
Sum of electronic and thermal Enthalpies -977.398454 Eh
Sum of electronic and thermal Free Energies -977.467668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3896 3.1401 0.2196 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5258 -94.8387 -94.9321 -10.3666 -0.7525 0.2313

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