GENERAL INFO

Title: 000181237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 F 3 N 1 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: -1483.37487915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3164 -6.5019 0.5670 7.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3824 -128.5282 -143.8473 -10.1104 15.7483 -4.5082

JOB |

Energies

Energy Value Units
SCF Done: -1483.37487410 Eh
Zero-point correction 0.278258 Eh
Thermal correction to Energy 0.298572 Eh
Thermal correction to Enthalpy 0.299517 Eh
Thermal correction to Gibbs Free Energy 0.225488 Eh
Sum of electronic and zero-point Energies -1483.096616 Eh
Sum of electronic and thermal Energies -1483.076302 Eh
Sum of electronic and thermal Enthalpies -1483.075357 Eh
Sum of electronic and thermal Free Energies -1483.149386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8397 6.4095 -2.3248 7.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5044 -126.1557 -144.0987 -14.3242 -9.3752 -1.9123

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