GENERAL INFO

Title: 000189266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1148.14915586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3845 3.6981 -0.1149 5.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4035 -72.5611 -73.6030 -2.3521 3.5265 -3.9673

JOB |

Energies

Energy Value Units
SCF Done: -1148.14915374 Eh
Zero-point correction 0.173641 Eh
Thermal correction to Energy 0.184988 Eh
Thermal correction to Enthalpy 0.185932 Eh
Thermal correction to Gibbs Free Energy 0.135543 Eh
Sum of electronic and zero-point Energies -1147.975512 Eh
Sum of electronic and thermal Energies -1147.964166 Eh
Sum of electronic and thermal Enthalpies -1147.963222 Eh
Sum of electronic and thermal Free Energies -1148.013610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2096 4.4826 -0.4087 5.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3347 -73.3988 -70.6624 1.6114 4.9592 -2.8166

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