GENERAL INFO

Title: 000184970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1607.51527539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4111 -4.3967 -0.9943 6.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4291 -82.8415 -85.6088 -2.2702 0.4888 -1.3783

JOB |

Energies

Energy Value Units
SCF Done: -1607.51525816 Eh
Zero-point correction 0.163744 Eh
Thermal correction to Energy 0.176280 Eh
Thermal correction to Enthalpy 0.177224 Eh
Thermal correction to Gibbs Free Energy 0.123560 Eh
Sum of electronic and zero-point Energies -1607.351514 Eh
Sum of electronic and thermal Energies -1607.338978 Eh
Sum of electronic and thermal Enthalpies -1607.338034 Eh
Sum of electronic and thermal Free Energies -1607.391698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6301 4.2404 -0.6035 6.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9699 -82.9582 -84.1322 -0.2781 -0.5490 -2.5215

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