GENERAL INFO

Title: 000217869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO4S
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: -1678.02201404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 -4.9499 3.5793 6.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5653 -140.6778 -135.2589 19.2799 -10.4409 -9.8038

JOB |

Energies

Energy Value Units
SCF Done: -1678.02207208 Eh
Zero-point correction 0.243671 Eh
Thermal correction to Energy 0.263721 Eh
Thermal correction to Enthalpy 0.264665 Eh
Thermal correction to Gibbs Free Energy 0.193702 Eh
Sum of electronic and zero-point Energies -1677.778401 Eh
Sum of electronic and thermal Energies -1677.758351 Eh
Sum of electronic and thermal Enthalpies -1677.757407 Eh
Sum of electronic and thermal Free Energies -1677.828370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8037 5.5658 -2.4157 6.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0401 -129.6446 -139.3583 -21.9245 4.8730 -11.3382

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