GENERAL INFO

Title: 000288341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO4S
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: -2251.63146595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0768 1.2317 -1.2733 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8284 -154.2835 -150.0145 18.0410 -27.4781 7.0309

JOB |

Energies

Energy Value Units
SCF Done: -2251.63147793 Eh
Zero-point correction 0.248453 Eh
Thermal correction to Energy 0.272246 Eh
Thermal correction to Enthalpy 0.273191 Eh
Thermal correction to Gibbs Free Energy 0.191047 Eh
Sum of electronic and zero-point Energies -2251.383025 Eh
Sum of electronic and thermal Energies -2251.359231 Eh
Sum of electronic and thermal Enthalpies -2251.358287 Eh
Sum of electronic and thermal Free Energies -2251.440431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 1.7383 0.3111 1.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9255 -153.4003 -153.2627 -29.7667 -10.4394 -10.1181

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