GENERAL INFO

Title: 000152531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 4 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: -1483.05960953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6074 0.4489 -2.4338 5.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6800 -93.1066 -98.7762 12.5020 -8.4942 -5.2584

JOB |

Energies

Energy Value Units
SCF Done: -1483.05964721 Eh
Zero-point correction 0.125490 Eh
Thermal correction to Energy 0.139872 Eh
Thermal correction to Enthalpy 0.140816 Eh
Thermal correction to Gibbs Free Energy 0.081406 Eh
Sum of electronic and zero-point Energies -1482.934158 Eh
Sum of electronic and thermal Energies -1482.919775 Eh
Sum of electronic and thermal Enthalpies -1482.918831 Eh
Sum of electronic and thermal Free Energies -1482.978241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7047 -0.1887 -2.2775 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4752 -96.3296 -94.1299 10.0187 -9.0000 -6.1216

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