GENERAL INFO

Title: 000081416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49987
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: -980.039801338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 -2.0643 -0.2591 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3592 -97.7590 -98.8056 9.2032 5.8365 -0.1772

JOB |

Energies

Energy Value Units
SCF Done: -980.039768021 Eh
Zero-point correction 0.311671 Eh
Thermal correction to Energy 0.329722 Eh
Thermal correction to Enthalpy 0.330666 Eh
Thermal correction to Gibbs Free Energy 0.260685 Eh
Sum of electronic and zero-point Energies -979.728097 Eh
Sum of electronic and thermal Energies -979.710046 Eh
Sum of electronic and thermal Enthalpies -979.709102 Eh
Sum of electronic and thermal Free Energies -979.779083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2546 2.0044 -0.4768 2.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4752 -97.0050 -98.8003 8.2164 -6.7833 -0.1015

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