GENERAL INFO

Title: 000106913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86288
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: -980.024341198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5708 0.0165 1.6545 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0622 -99.1669 -98.8226 -4.6981 2.1593 2.1573

JOB |

Energies

Energy Value Units
SCF Done: -980.024223590 Eh
Zero-point correction 0.308786 Eh
Thermal correction to Energy 0.327222 Eh
Thermal correction to Enthalpy 0.328166 Eh
Thermal correction to Gibbs Free Energy 0.260363 Eh
Sum of electronic and zero-point Energies -979.715438 Eh
Sum of electronic and thermal Energies -979.697002 Eh
Sum of electronic and thermal Enthalpies -979.696058 Eh
Sum of electronic and thermal Free Energies -979.763861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3394 0.7502 -1.6869 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5324 -97.9844 -99.2655 2.0833 4.9270 -2.3558

Report data Creative Commons License
This HTML file Creative Commons License