GENERAL INFO

Title: 000256793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2N2O10S2
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: -3190.99121047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6515 0.2723 0.0911 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1236 -203.8323 -207.5404 10.9952 -25.0098 -4.5956

JOB |

Energies

Energy Value Units
SCF Done: -3190.99115426 Eh
Zero-point correction 0.246170 Eh
Thermal correction to Energy 0.278730 Eh
Thermal correction to Enthalpy 0.279674 Eh
Thermal correction to Gibbs Free Energy 0.175866 Eh
Sum of electronic and zero-point Energies -3190.744984 Eh
Sum of electronic and thermal Energies -3190.712424 Eh
Sum of electronic and thermal Enthalpies -3190.711480 Eh
Sum of electronic and thermal Free Energies -3190.815288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5690 0.5550 0.4482 2.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2592 -192.7901 -220.8391 -6.3302 24.2098 -2.8276

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