GENERAL INFO

Title: 000167979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 Cl 1 N 1 O 2 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: -1103.19427387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0665 4.4683 -0.0269 4.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3217 -52.5352 -54.8603 2.7429 -0.1098 -0.0326

JOB |

Energies

Energy Value Units
SCF Done: -1103.19427878 Eh
Zero-point correction 0.059886 Eh
Thermal correction to Energy 0.068056 Eh
Thermal correction to Enthalpy 0.069000 Eh
Thermal correction to Gibbs Free Energy 0.026332 Eh
Sum of electronic and zero-point Energies -1103.134393 Eh
Sum of electronic and thermal Energies -1103.126223 Eh
Sum of electronic and thermal Enthalpies -1103.125278 Eh
Sum of electronic and thermal Free Energies -1103.167946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2863 4.4103 -0.0030 4.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3493 -53.4967 -54.8611 3.4570 -0.0072 -0.0059

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