GENERAL INFO

Title: 000084988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54539
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: -826.147682090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2883 -0.4620 -0.0064 1.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0518 -72.9443 -85.9498 -2.7846 0.0446 -0.1540

JOB |

Energies

Energy Value Units
SCF Done: -826.147668032 Eh
Zero-point correction 0.234305 Eh
Thermal correction to Energy 0.248091 Eh
Thermal correction to Enthalpy 0.249035 Eh
Thermal correction to Gibbs Free Energy 0.194661 Eh
Sum of electronic and zero-point Energies -825.913363 Eh
Sum of electronic and thermal Energies -825.899577 Eh
Sum of electronic and thermal Enthalpies -825.898633 Eh
Sum of electronic and thermal Free Energies -825.953007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2715 -0.5064 0.0017 1.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1799 -73.1648 -85.9514 -2.9838 0.0091 -0.0122

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