GENERAL INFO

Title: 000003019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1426.06996584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 10.0419 0.0032 10.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2446 -95.2478 -105.0928 -13.3826 0.0005 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1426.06997390 Eh
Zero-point correction 0.139940 Eh
Thermal correction to Energy 0.152479 Eh
Thermal correction to Enthalpy 0.153423 Eh
Thermal correction to Gibbs Free Energy 0.101003 Eh
Sum of electronic and zero-point Energies -1425.930034 Eh
Sum of electronic and thermal Energies -1425.917495 Eh
Sum of electronic and thermal Enthalpies -1425.916551 Eh
Sum of electronic and thermal Free Energies -1425.968971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0955 10.0415 -0.0004 10.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8033 -91.8786 -105.0929 -15.4212 0.0050 0.0102

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