GENERAL INFO

Title: 000099596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 O 6 S 2
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: -2567.79487688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5953 5.0232 -0.1766 5.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8081 -197.9914 -191.1778 6.5358 -11.7954 16.2063

JOB |

Energies

Energy Value Units
SCF Done: -2567.79475620 Eh
Zero-point correction 0.365097 Eh
Thermal correction to Energy 0.395983 Eh
Thermal correction to Enthalpy 0.396927 Eh
Thermal correction to Gibbs Free Energy 0.303372 Eh
Sum of electronic and zero-point Energies -2567.429659 Eh
Sum of electronic and thermal Energies -2567.398773 Eh
Sum of electronic and thermal Enthalpies -2567.397829 Eh
Sum of electronic and thermal Free Energies -2567.491384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6902 4.9162 0.7648 5.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3472 -202.9938 -185.6603 9.0182 -10.4119 13.4011

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