GENERAL INFO

Title: 000047688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 F 1 N 3 O 3 S 1
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: -1925.62976113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6357 -2.1362 1.4057 3.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7416 -165.7833 -156.2419 21.9121 17.1021 -5.0333

JOB |

Energies

Energy Value Units
SCF Done: -1925.62979668 Eh
Zero-point correction 0.258653 Eh
Thermal correction to Energy 0.281826 Eh
Thermal correction to Enthalpy 0.282770 Eh
Thermal correction to Gibbs Free Energy 0.202144 Eh
Sum of electronic and zero-point Energies -1925.371144 Eh
Sum of electronic and thermal Energies -1925.347971 Eh
Sum of electronic and thermal Enthalpies -1925.347027 Eh
Sum of electronic and thermal Free Energies -1925.427653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5954 -2.3087 -1.1558 3.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3970 -163.4784 -157.1563 -21.2366 18.9904 5.7291

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