GENERAL INFO

Title: 000286216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO4S
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: -1752.99941637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3801 4.5965 -2.2434 6.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2232 -151.4848 -130.8921 1.1532 14.1348 -9.5506

JOB |

Energies

Energy Value Units
SCF Done: -1752.99942389 Eh
Zero-point correction 0.232054 Eh
Thermal correction to Energy 0.252458 Eh
Thermal correction to Enthalpy 0.253403 Eh
Thermal correction to Gibbs Free Energy 0.180137 Eh
Sum of electronic and zero-point Energies -1752.767370 Eh
Sum of electronic and thermal Energies -1752.746965 Eh
Sum of electronic and thermal Enthalpies -1752.746021 Eh
Sum of electronic and thermal Free Energies -1752.819287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4091 -3.2301 -3.9331 6.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9645 -155.9175 -129.3336 4.5738 -12.5033 -2.8166

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