GENERAL INFO

Title: 000294386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2N2O5S
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: -2458.14204798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2977 -1.2653 -4.4103 7.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1400 -173.5204 -180.6529 -16.0953 -0.3967 -12.6357

JOB |

Energies

Energy Value Units
SCF Done: -2458.14201079 Eh
Zero-point correction 0.281243 Eh
Thermal correction to Energy 0.308079 Eh
Thermal correction to Enthalpy 0.309023 Eh
Thermal correction to Gibbs Free Energy 0.219122 Eh
Sum of electronic and zero-point Energies -2457.860768 Eh
Sum of electronic and thermal Energies -2457.833932 Eh
Sum of electronic and thermal Enthalpies -2457.832988 Eh
Sum of electronic and thermal Free Energies -2457.922889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3389 -1.6282 -4.2296 7.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1719 -163.3652 -188.8374 -8.9196 8.9094 0.9270

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