GENERAL INFO

Title: 000104040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 1 O 4 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1639.20924472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5134 1.4790 -2.6512 3.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8891 -97.1368 -115.7855 -1.8799 -14.7307 -0.7719

JOB |

Energies

Energy Value Units
SCF Done: -1639.20927617 Eh
Zero-point correction 0.227683 Eh
Thermal correction to Energy 0.246119 Eh
Thermal correction to Enthalpy 0.247063 Eh
Thermal correction to Gibbs Free Energy 0.179675 Eh
Sum of electronic and zero-point Energies -1638.981593 Eh
Sum of electronic and thermal Energies -1638.963157 Eh
Sum of electronic and thermal Enthalpies -1638.962213 Eh
Sum of electronic and thermal Free Energies -1639.029601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7631 1.3470 2.1018 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7652 -96.1445 -115.2515 7.7957 -14.1935 3.0248

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