GENERAL INFO

Title: 000081120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 3 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: -1425.08141330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5654 -1.4933 -1.1767 7.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2897 -92.6069 -92.7009 6.2351 -9.4568 -0.3664

JOB |

Energies

Energy Value Units
SCF Done: -1425.08142793 Eh
Zero-point correction 0.131806 Eh
Thermal correction to Energy 0.145849 Eh
Thermal correction to Enthalpy 0.146793 Eh
Thermal correction to Gibbs Free Energy 0.090364 Eh
Sum of electronic and zero-point Energies -1424.949622 Eh
Sum of electronic and thermal Energies -1424.935579 Eh
Sum of electronic and thermal Enthalpies -1424.934635 Eh
Sum of electronic and thermal Free Energies -1424.991064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3664 -2.0982 1.4781 7.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6355 -90.5605 -93.5307 -9.2755 -8.6425 0.3765

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