GENERAL INFO

Title: 000026285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 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: -1274.96928557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4738 -4.0603 0.0043 4.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2685 -78.2490 -79.6104 -11.0632 0.0156 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1274.96929357 Eh
Zero-point correction 0.124826 Eh
Thermal correction to Energy 0.134913 Eh
Thermal correction to Enthalpy 0.135857 Eh
Thermal correction to Gibbs Free Energy 0.088006 Eh
Sum of electronic and zero-point Energies -1274.844468 Eh
Sum of electronic and thermal Energies -1274.834380 Eh
Sum of electronic and thermal Enthalpies -1274.833436 Eh
Sum of electronic and thermal Free Energies -1274.881287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3900 -4.0897 -0.0145 4.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3079 -79.1121 -79.6103 12.9959 0.0534 0.0226

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