GENERAL INFO

Title: 000167449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 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: -1622.73925058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0264 3.5618 1.6223 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8384 -121.1410 -128.7775 -14.6500 8.9595 1.5668

JOB |

Energies

Energy Value Units
SCF Done: -1622.73920737 Eh
Zero-point correction 0.213238 Eh
Thermal correction to Energy 0.231375 Eh
Thermal correction to Enthalpy 0.232319 Eh
Thermal correction to Gibbs Free Energy 0.163979 Eh
Sum of electronic and zero-point Energies -1622.525969 Eh
Sum of electronic and thermal Energies -1622.507832 Eh
Sum of electronic and thermal Enthalpies -1622.506888 Eh
Sum of electronic and thermal Free Energies -1622.575228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0244 -2.0791 -3.3173 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2239 -124.9066 -124.6626 16.9615 -0.2959 4.0307

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