GENERAL INFO

Title: 000276444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClFN2O4S
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: -1907.47121295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2118 -0.3327 0.5977 15.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7776 -152.4722 -150.5071 -0.1178 -20.0180 5.9103

JOB |

Energies

Energy Value Units
SCF Done: -1907.47117286 Eh
Zero-point correction 0.241584 Eh
Thermal correction to Energy 0.264161 Eh
Thermal correction to Enthalpy 0.265106 Eh
Thermal correction to Gibbs Free Energy 0.185320 Eh
Sum of electronic and zero-point Energies -1907.229589 Eh
Sum of electronic and thermal Energies -1907.207012 Eh
Sum of electronic and thermal Enthalpies -1907.206067 Eh
Sum of electronic and thermal Free Energies -1907.285853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0890 -0.6259 -1.9456 15.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5035 -151.7024 -150.4989 17.8682 4.1384 -3.9085

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