GENERAL INFO

Title: 000226376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl3NO4S
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: -2636.26108196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7420 0.0764 6.0608 6.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2910 -162.3414 -155.8211 -5.2820 -15.8026 1.1212

JOB |

Energies

Energy Value Units
SCF Done: -2636.26106454 Eh
Zero-point correction 0.253271 Eh
Thermal correction to Energy 0.277617 Eh
Thermal correction to Enthalpy 0.278561 Eh
Thermal correction to Gibbs Free Energy 0.193451 Eh
Sum of electronic and zero-point Energies -2636.007793 Eh
Sum of electronic and thermal Energies -2635.983448 Eh
Sum of electronic and thermal Enthalpies -2635.982504 Eh
Sum of electronic and thermal Free Energies -2636.067613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7286 -1.0951 5.9672 6.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9457 -158.6760 -156.4040 -7.0327 17.5421 -6.7353

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