GENERAL INFO

Title: 000093987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 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: -844.548480345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5044 -0.1435 0.0208 3.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2348 -83.7791 -82.2246 -23.0967 0.7941 0.1046

JOB |

Energies

Energy Value Units
SCF Done: -844.548483801 Eh
Zero-point correction 0.269440 Eh
Thermal correction to Energy 0.285649 Eh
Thermal correction to Enthalpy 0.286594 Eh
Thermal correction to Gibbs Free Energy 0.222787 Eh
Sum of electronic and zero-point Energies -844.279043 Eh
Sum of electronic and thermal Energies -844.262834 Eh
Sum of electronic and thermal Enthalpies -844.261890 Eh
Sum of electronic and thermal Free Energies -844.325697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5042 -0.1502 0.0073 3.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1356 -83.8800 -82.2194 -23.4739 0.0596 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License