GENERAL INFO

Title: 000213053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClFN3O3S
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: -1963.66136097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7671 -0.6291 1.1942 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9447 -163.2850 -160.4730 33.9371 18.3759 -7.3420

JOB |

Energies

Energy Value Units
SCF Done: -1963.66128811 Eh
Zero-point correction 0.263211 Eh
Thermal correction to Energy 0.287401 Eh
Thermal correction to Enthalpy 0.288345 Eh
Thermal correction to Gibbs Free Energy 0.206130 Eh
Sum of electronic and zero-point Energies -1963.398077 Eh
Sum of electronic and thermal Energies -1963.373888 Eh
Sum of electronic and thermal Enthalpies -1963.372943 Eh
Sum of electronic and thermal Free Energies -1963.455158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6337 0.6351 -1.3684 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1766 -172.1584 -157.1552 -35.5854 -12.8601 -5.8110

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