GENERAL INFO

Title: 000104386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -980.027030333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 0.2887 0.0232 2.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1223 -103.9360 -95.0391 2.7078 0.0364 -0.0777

JOB |

Energies

Energy Value Units
SCF Done: -980.027036745 Eh
Zero-point correction 0.309772 Eh
Thermal correction to Energy 0.328605 Eh
Thermal correction to Enthalpy 0.329550 Eh
Thermal correction to Gibbs Free Energy 0.258425 Eh
Sum of electronic and zero-point Energies -979.717265 Eh
Sum of electronic and thermal Energies -979.698431 Eh
Sum of electronic and thermal Enthalpies -979.697487 Eh
Sum of electronic and thermal Free Energies -979.768612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0746 0.2326 -0.0173 2.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4484 -103.7330 -95.0404 -2.6235 0.0501 0.1301

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