GENERAL INFO

Title: 000276443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClFN2O6S
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: -2056.47653855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4086 4.8684 -3.5195 7.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6220 -168.7750 -163.1474 -10.1449 -3.7640 4.5218

JOB |

Energies

Energy Value Units
SCF Done: -2056.47656552 Eh
Zero-point correction 0.227056 Eh
Thermal correction to Energy 0.250503 Eh
Thermal correction to Enthalpy 0.251447 Eh
Thermal correction to Gibbs Free Energy 0.169016 Eh
Sum of electronic and zero-point Energies -2056.249510 Eh
Sum of electronic and thermal Energies -2056.226063 Eh
Sum of electronic and thermal Enthalpies -2056.225119 Eh
Sum of electronic and thermal Free Energies -2056.307549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7232 -5.7396 0.5225 7.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4494 -171.6850 -160.1891 11.1333 -1.9849 2.8379

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