GENERAL INFO

Title: 000084102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 2 O 1 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: -1314.22998603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 -3.2329 0.0097 3.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9113 -83.9019 -85.6362 -13.6754 0.0397 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1314.22997507 Eh
Zero-point correction 0.151895 Eh
Thermal correction to Energy 0.163076 Eh
Thermal correction to Enthalpy 0.164021 Eh
Thermal correction to Gibbs Free Energy 0.113710 Eh
Sum of electronic and zero-point Energies -1314.078080 Eh
Sum of electronic and thermal Energies -1314.066899 Eh
Sum of electronic and thermal Enthalpies -1314.065954 Eh
Sum of electronic and thermal Free Energies -1314.116265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3959 -3.2966 -0.0053 3.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8853 -83.9914 -85.6362 15.0586 0.0264 0.0101

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