GENERAL INFO

Title: 000003688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 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: -1427.26481174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3323 -8.1630 -1.3024 8.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4155 -98.6236 -102.5504 10.2511 3.2793 -0.4473

JOB |

Energies

Energy Value Units
SCF Done: -1427.26481645 Eh
Zero-point correction 0.163007 Eh
Thermal correction to Energy 0.176694 Eh
Thermal correction to Enthalpy 0.177639 Eh
Thermal correction to Gibbs Free Energy 0.122754 Eh
Sum of electronic and zero-point Energies -1427.101810 Eh
Sum of electronic and thermal Energies -1427.088122 Eh
Sum of electronic and thermal Enthalpies -1427.087178 Eh
Sum of electronic and thermal Free Energies -1427.142062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4606 8.1556 -1.2073 8.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6772 -96.2730 -102.5210 11.7037 -3.3448 0.3483

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