GENERAL INFO

Title: 000143183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -826.150181650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0704 -0.7004 1.5913 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5455 -79.2452 -82.1106 -0.2890 2.7384 3.7618

JOB |

Energies

Energy Value Units
SCF Done: -826.150148551 Eh
Zero-point correction 0.238413 Eh
Thermal correction to Energy 0.251956 Eh
Thermal correction to Enthalpy 0.252901 Eh
Thermal correction to Gibbs Free Energy 0.195288 Eh
Sum of electronic and zero-point Energies -825.911735 Eh
Sum of electronic and thermal Energies -825.898192 Eh
Sum of electronic and thermal Enthalpies -825.897248 Eh
Sum of electronic and thermal Free Energies -825.954860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 0.8038 1.5413 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5280 -79.7422 -81.3507 -0.1211 -2.0677 -3.8708

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