GENERAL INFO

Title: 000209412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1053.79536444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5489 -1.0243 -0.4043 1.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8399 -98.7506 -104.6540 3.2818 -3.0761 3.6148

JOB |

Energies

Energy Value Units
SCF Done: -1053.79528157 Eh
Zero-point correction 0.288677 Eh
Thermal correction to Energy 0.307818 Eh
Thermal correction to Enthalpy 0.308762 Eh
Thermal correction to Gibbs Free Energy 0.238380 Eh
Sum of electronic and zero-point Energies -1053.506605 Eh
Sum of electronic and thermal Energies -1053.487464 Eh
Sum of electronic and thermal Enthalpies -1053.486519 Eh
Sum of electronic and thermal Free Energies -1053.556902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5239 -1.0078 0.5235 1.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2546 -97.1539 -106.2475 0.3483 -3.0230 -2.7934

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