GENERAL INFO

Title: 000138968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71643
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: -826.145877910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6859 0.3430 -1.6873 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1912 -77.5680 -83.9658 1.1170 -6.7744 1.7797

JOB |

Energies

Energy Value Units
SCF Done: -826.145873282 Eh
Zero-point correction 0.237087 Eh
Thermal correction to Energy 0.250795 Eh
Thermal correction to Enthalpy 0.251739 Eh
Thermal correction to Gibbs Free Energy 0.195368 Eh
Sum of electronic and zero-point Energies -825.908786 Eh
Sum of electronic and thermal Energies -825.895078 Eh
Sum of electronic and thermal Enthalpies -825.894134 Eh
Sum of electronic and thermal Free Energies -825.950505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7174 -0.2088 1.6777 2.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5354 -77.0854 -84.0909 0.8957 -6.3858 0.3000

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