GENERAL INFO

Title: 000292334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8Cl2NPS
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: -1832.75867665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9021 -1.5945 1.3491 5.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4638 -83.6645 -78.8737 0.6461 0.3117 0.6042

JOB |

Energies

Energy Value Units
SCF Done: -1832.75864092 Eh
Zero-point correction 0.113842 Eh
Thermal correction to Energy 0.125682 Eh
Thermal correction to Enthalpy 0.126626 Eh
Thermal correction to Gibbs Free Energy 0.073672 Eh
Sum of electronic and zero-point Energies -1832.644799 Eh
Sum of electronic and thermal Energies -1832.632959 Eh
Sum of electronic and thermal Enthalpies -1832.632015 Eh
Sum of electronic and thermal Free Energies -1832.684969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1237 0.9811 -1.0859 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2059 -81.8177 -79.7225 0.6193 -1.4117 -2.0143

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