GENERAL INFO

Title: 000101055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 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: -1621.77107872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2379 0.1078 -1.8794 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4748 -126.9317 -121.4716 -1.0503 -3.9567 -4.5219

JOB |

Energies

Energy Value Units
SCF Done: -1621.77113892 Eh
Zero-point correction 0.206819 Eh
Thermal correction to Energy 0.224255 Eh
Thermal correction to Enthalpy 0.225199 Eh
Thermal correction to Gibbs Free Energy 0.160161 Eh
Sum of electronic and zero-point Energies -1621.564320 Eh
Sum of electronic and thermal Energies -1621.546884 Eh
Sum of electronic and thermal Enthalpies -1621.545940 Eh
Sum of electronic and thermal Free Energies -1621.610978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2839 -0.0965 -1.8234 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4131 -126.1161 -121.9265 2.2955 -3.5915 -5.9394

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