GENERAL INFO

Title: 000278697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClFN3O4S
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: -2002.01899273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3580 2.3349 0.3185 15.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5802 -146.4077 -162.2111 -24.9531 -14.9305 -4.5938

JOB |

Energies

Energy Value Units
SCF Done: -2002.01893272 Eh
Zero-point correction 0.286821 Eh
Thermal correction to Energy 0.311969 Eh
Thermal correction to Enthalpy 0.312913 Eh
Thermal correction to Gibbs Free Energy 0.226639 Eh
Sum of electronic and zero-point Energies -2001.732112 Eh
Sum of electronic and thermal Energies -2001.706964 Eh
Sum of electronic and thermal Enthalpies -2001.706020 Eh
Sum of electronic and thermal Free Energies -2001.792293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3807 -1.9143 -1.0768 15.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9529 -146.1290 -162.5112 22.2944 21.5361 -0.5697

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