GENERAL INFO

Title: 000287286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl5N2O5S
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: -3837.49357528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3948 5.7475 -1.3638 5.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7220 -207.5925 -219.7382 -2.1261 -7.8432 -5.8504

JOB |

Energies

Energy Value Units
SCF Done: -3837.49349521 Eh
Zero-point correction 0.274407 Eh
Thermal correction to Energy 0.306214 Eh
Thermal correction to Enthalpy 0.307158 Eh
Thermal correction to Gibbs Free Energy 0.203654 Eh
Sum of electronic and zero-point Energies -3837.219088 Eh
Sum of electronic and thermal Energies -3837.187281 Eh
Sum of electronic and thermal Enthalpies -3837.186337 Eh
Sum of electronic and thermal Free Energies -3837.289841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0403 5.2613 -2.5066 5.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8437 -209.9076 -214.8918 -3.9260 -6.2065 -9.2402

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