GENERAL INFO

Title: 000257597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO2S2
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: -1886.69657717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1770 2.3139 -1.2267 4.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7436 -120.4952 -122.1448 -0.8988 15.4750 3.4022

JOB |

Energies

Energy Value Units
SCF Done: -1886.69658104 Eh
Zero-point correction 0.209206 Eh
Thermal correction to Energy 0.227940 Eh
Thermal correction to Enthalpy 0.228884 Eh
Thermal correction to Gibbs Free Energy 0.156288 Eh
Sum of electronic and zero-point Energies -1886.487375 Eh
Sum of electronic and thermal Energies -1886.468641 Eh
Sum of electronic and thermal Enthalpies -1886.467697 Eh
Sum of electronic and thermal Free Energies -1886.540293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4012 -1.0725 -1.9440 4.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7542 -118.3539 -122.7678 16.9980 0.3071 -4.8857

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