GENERAL INFO

Title: 000293252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22Cl2N2O4S2
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: -2975.88573639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 -0.0264 -2.0995 2.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6880 -217.7902 -209.8677 -29.7941 0.0840 0.3465

JOB |

Energies

Energy Value Units
SCF Done: -2975.88568333 Eh
Zero-point correction 0.390723 Eh
Thermal correction to Energy 0.424933 Eh
Thermal correction to Enthalpy 0.425877 Eh
Thermal correction to Gibbs Free Energy 0.324251 Eh
Sum of electronic and zero-point Energies -2975.494961 Eh
Sum of electronic and thermal Energies -2975.460750 Eh
Sum of electronic and thermal Enthalpies -2975.459806 Eh
Sum of electronic and thermal Free Energies -2975.561433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 0.0059 -2.1001 2.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7805 -220.7028 -210.4168 -28.4485 0.0629 0.0149

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