GENERAL INFO

Title: 000007216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 1 S 2
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: -1623.41554494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6459 2.9622 -1.7837 3.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0296 -98.2343 -97.7460 6.9184 6.6890 2.2351

JOB |

Energies

Energy Value Units
SCF Done: -1623.41557513 Eh
Zero-point correction 0.206144 Eh
Thermal correction to Energy 0.221521 Eh
Thermal correction to Enthalpy 0.222465 Eh
Thermal correction to Gibbs Free Energy 0.160856 Eh
Sum of electronic and zero-point Energies -1623.209431 Eh
Sum of electronic and thermal Energies -1623.194054 Eh
Sum of electronic and thermal Enthalpies -1623.193110 Eh
Sum of electronic and thermal Free Energies -1623.254719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2871 2.9744 0.7643 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6052 -97.1789 -97.2695 -2.5744 7.9491 -2.0060

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