GENERAL INFO

Title: 000026171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1380.03483581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8118 0.2942 -0.6207 3.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1921 -103.8538 -108.4465 -4.2141 -2.2664 1.3378

JOB |

Energies

Energy Value Units
SCF Done: -1380.03475886 Eh
Zero-point correction 0.272706 Eh
Thermal correction to Energy 0.290082 Eh
Thermal correction to Enthalpy 0.291026 Eh
Thermal correction to Gibbs Free Energy 0.223847 Eh
Sum of electronic and zero-point Energies -1379.762053 Eh
Sum of electronic and thermal Energies -1379.744677 Eh
Sum of electronic and thermal Enthalpies -1379.743733 Eh
Sum of electronic and thermal Free Energies -1379.810912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8578 0.0814 -0.3316 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5746 -103.6975 -108.5143 -4.8350 -1.0182 0.6679

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