GENERAL INFO

Title: 000171214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 F 1 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: -1282.69157716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2671 -3.8543 -0.9207 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2968 -118.1536 -141.0821 14.5474 3.5969 -3.3924

JOB |

Energies

Energy Value Units
SCF Done: -1282.69156950 Eh
Zero-point correction 0.253511 Eh
Thermal correction to Energy 0.269940 Eh
Thermal correction to Enthalpy 0.270884 Eh
Thermal correction to Gibbs Free Energy 0.209418 Eh
Sum of electronic and zero-point Energies -1282.438059 Eh
Sum of electronic and thermal Energies -1282.421629 Eh
Sum of electronic and thermal Enthalpies -1282.420685 Eh
Sum of electronic and thermal Free Energies -1282.482152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3874 3.8394 0.8011 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7236 -116.3989 -140.7829 -13.5403 -3.2148 -3.6314

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