GENERAL INFO

Title: 000193121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116210
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: -1427.27746382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9463 0.0135 5.1190 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4419 -99.6130 -100.1349 -13.5645 8.3453 1.0760

JOB |

Energies

Energy Value Units
SCF Done: -1427.27748396 Eh
Zero-point correction 0.161160 Eh
Thermal correction to Energy 0.176151 Eh
Thermal correction to Enthalpy 0.177095 Eh
Thermal correction to Gibbs Free Energy 0.117237 Eh
Sum of electronic and zero-point Energies -1427.116324 Eh
Sum of electronic and thermal Energies -1427.101333 Eh
Sum of electronic and thermal Enthalpies -1427.100389 Eh
Sum of electronic and thermal Free Energies -1427.160247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7924 -0.6323 5.1662 5.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8027 -96.2061 -98.6363 -17.3227 9.0828 0.4935

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