GENERAL INFO

Title: 000122898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1 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: -903.685749062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7600 -4.3704 2.3557 5.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5034 -96.7279 -88.2339 1.2549 1.1080 5.8297

JOB |

Energies

Energy Value Units
SCF Done: -903.685783789 Eh
Zero-point correction 0.286056 Eh
Thermal correction to Energy 0.301848 Eh
Thermal correction to Enthalpy 0.302792 Eh
Thermal correction to Gibbs Free Energy 0.243120 Eh
Sum of electronic and zero-point Energies -903.399727 Eh
Sum of electronic and thermal Energies -903.383936 Eh
Sum of electronic and thermal Enthalpies -903.382992 Eh
Sum of electronic and thermal Free Energies -903.442664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5081 -4.4364 2.2992 5.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7646 -97.0982 -87.9520 0.9910 1.2189 5.5789

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