GENERAL INFO

Title: 000023863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 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: -1876.28839487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7169 3.6362 -0.3649 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5133 -129.7268 -123.2861 -9.6539 -0.9979 -1.9460

JOB |

Energies

Energy Value Units
SCF Done: -1876.28835196 Eh
Zero-point correction 0.248621 Eh
Thermal correction to Energy 0.266190 Eh
Thermal correction to Enthalpy 0.267134 Eh
Thermal correction to Gibbs Free Energy 0.200108 Eh
Sum of electronic and zero-point Energies -1876.039731 Eh
Sum of electronic and thermal Energies -1876.022162 Eh
Sum of electronic and thermal Enthalpies -1876.021218 Eh
Sum of electronic and thermal Free Energies -1876.088244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 -3.1139 0.9001 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8243 -122.0667 -124.1555 -6.7038 4.5126 0.8453

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