GENERAL INFO

Title: 000041128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27612
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: -826.149709847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3527 1.5702 -1.3779 2.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4588 -77.2425 -84.9935 0.5904 0.8779 3.0636

JOB |

Energies

Energy Value Units
SCF Done: -826.149698425 Eh
Zero-point correction 0.237023 Eh
Thermal correction to Energy 0.250184 Eh
Thermal correction to Enthalpy 0.251129 Eh
Thermal correction to Gibbs Free Energy 0.195303 Eh
Sum of electronic and zero-point Energies -825.912676 Eh
Sum of electronic and thermal Energies -825.899514 Eh
Sum of electronic and thermal Enthalpies -825.898570 Eh
Sum of electronic and thermal Free Energies -825.954396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4086 1.5972 1.3305 2.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2977 -77.3731 -84.6475 -0.3684 1.1226 -3.2127

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