GENERAL INFO

Title: 000023805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 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: -1377.65517216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3010 2.0376 1.0865 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3567 -105.5396 -106.4599 0.7516 4.2396 -5.4141

JOB |

Energies

Energy Value Units
SCF Done: -1377.65520885 Eh
Zero-point correction 0.229890 Eh
Thermal correction to Energy 0.244757 Eh
Thermal correction to Enthalpy 0.245701 Eh
Thermal correction to Gibbs Free Energy 0.187197 Eh
Sum of electronic and zero-point Energies -1377.425319 Eh
Sum of electronic and thermal Energies -1377.410452 Eh
Sum of electronic and thermal Enthalpies -1377.409508 Eh
Sum of electronic and thermal Free Energies -1377.468011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4185 -1.0766 1.9628 2.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3164 -106.9774 -105.4830 -3.1654 -0.5066 5.5994

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