GENERAL INFO

Title: 000005111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -2098.30948247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7734 1.7951 2.5678 6.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2133 -192.1644 -186.0928 11.2062 2.7071 -5.8442

JOB |

Energies

Energy Value Units
SCF Done: -2098.30948037 Eh
Zero-point correction 0.358733 Eh
Thermal correction to Energy 0.386270 Eh
Thermal correction to Enthalpy 0.387214 Eh
Thermal correction to Gibbs Free Energy 0.296977 Eh
Sum of electronic and zero-point Energies -2097.950747 Eh
Sum of electronic and thermal Energies -2097.923211 Eh
Sum of electronic and thermal Enthalpies -2097.922266 Eh
Sum of electronic and thermal Free Energies -2098.012503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6762 1.7573 -2.8001 6.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5110 -192.2332 -186.2231 -11.4788 3.7456 6.4139

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