GENERAL INFO

Title: 000242807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO4S
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: -1755.46431031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9494 0.3804 1.8278 9.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0378 -152.2385 -140.0606 -0.2488 6.4337 1.2995

JOB |

Energies

Energy Value Units
SCF Done: -1755.46422425 Eh
Zero-point correction 0.279006 Eh
Thermal correction to Energy 0.300146 Eh
Thermal correction to Enthalpy 0.301090 Eh
Thermal correction to Gibbs Free Energy 0.224325 Eh
Sum of electronic and zero-point Energies -1755.185218 Eh
Sum of electronic and thermal Energies -1755.164078 Eh
Sum of electronic and thermal Enthalpies -1755.163134 Eh
Sum of electronic and thermal Free Energies -1755.239899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8816 -0.1029 2.1648 9.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3238 -152.2325 -139.9836 -0.9683 6.4160 -1.2465

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