GENERAL INFO

Title: 000033780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1624.63421781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4012 -0.4534 -0.3261 2.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2496 -105.2963 -94.3805 6.8681 3.2618 -4.1352

JOB |

Energies

Energy Value Units
SCF Done: -1624.63418967 Eh
Zero-point correction 0.232058 Eh
Thermal correction to Energy 0.246551 Eh
Thermal correction to Enthalpy 0.247495 Eh
Thermal correction to Gibbs Free Energy 0.188070 Eh
Sum of electronic and zero-point Energies -1624.402131 Eh
Sum of electronic and thermal Energies -1624.387638 Eh
Sum of electronic and thermal Enthalpies -1624.386694 Eh
Sum of electronic and thermal Free Energies -1624.446120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4387 -0.3187 0.1617 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9485 -105.0915 -93.1193 -9.7746 2.6923 1.4805

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