GENERAL INFO

Title: 000274243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O3S
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: -1811.58570399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3931 -2.4354 -0.8725 5.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4237 -141.0030 -150.9823 -39.5215 4.7831 8.3531

JOB |

Energies

Energy Value Units
SCF Done: -1811.58570502 Eh
Zero-point correction 0.297066 Eh
Thermal correction to Energy 0.319520 Eh
Thermal correction to Enthalpy 0.320464 Eh
Thermal correction to Gibbs Free Energy 0.242358 Eh
Sum of electronic and zero-point Energies -1811.288639 Eh
Sum of electronic and thermal Energies -1811.266185 Eh
Sum of electronic and thermal Enthalpies -1811.265241 Eh
Sum of electronic and thermal Free Energies -1811.343347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8012 2.9042 2.0728 5.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8444 -155.9854 -146.3271 38.4516 -0.5002 4.6634

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