GENERAL INFO

Title: 000078523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 N 1 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: -1254.45330035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6925 -1.5230 0.0255 3.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3057 -70.8594 -70.5869 -3.0326 0.0552 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1254.45329234 Eh
Zero-point correction 0.074991 Eh
Thermal correction to Energy 0.086046 Eh
Thermal correction to Enthalpy 0.086990 Eh
Thermal correction to Gibbs Free Energy 0.035211 Eh
Sum of electronic and zero-point Energies -1254.378301 Eh
Sum of electronic and thermal Energies -1254.367246 Eh
Sum of electronic and thermal Enthalpies -1254.366302 Eh
Sum of electronic and thermal Free Energies -1254.418081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7784 -1.3600 -0.0069 3.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2160 -70.4640 -70.5870 -3.3853 0.0038 0.0004

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