GENERAL INFO

Title: 000175230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -828.498530301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2932 0.9815 -0.4486 1.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1972 -81.4833 -81.9880 2.5643 1.0976 -0.4104

JOB |

Energies

Energy Value Units
SCF Done: -828.498565502 Eh
Zero-point correction 0.278808 Eh
Thermal correction to Energy 0.295348 Eh
Thermal correction to Enthalpy 0.296292 Eh
Thermal correction to Gibbs Free Energy 0.233203 Eh
Sum of electronic and zero-point Energies -828.219757 Eh
Sum of electronic and thermal Energies -828.203218 Eh
Sum of electronic and thermal Enthalpies -828.202274 Eh
Sum of electronic and thermal Free Energies -828.265362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 -1.3548 0.1860 1.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4584 -82.0912 -82.3490 -0.9985 -0.3003 -0.7388

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