GENERAL INFO

Title: 000058187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 1 O 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1904.71244180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4355 5.0475 -3.6957 6.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8480 -162.5441 -143.7105 12.3614 8.3578 -4.3907

JOB |

Energies

Energy Value Units
SCF Done: -1904.71248184 Eh
Zero-point correction 0.262832 Eh
Thermal correction to Energy 0.285710 Eh
Thermal correction to Enthalpy 0.286654 Eh
Thermal correction to Gibbs Free Energy 0.207479 Eh
Sum of electronic and zero-point Energies -1904.449650 Eh
Sum of electronic and thermal Energies -1904.426772 Eh
Sum of electronic and thermal Enthalpies -1904.425828 Eh
Sum of electronic and thermal Free Energies -1904.505002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5723 3.9763 4.7875 6.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4725 -165.8468 -142.6090 -14.3510 4.2761 -2.5046

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