GENERAL INFO

Title: 000162705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 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: -1281.46732185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5907 -0.4456 0.0003 0.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2213 -124.1576 -139.6415 -9.5579 -0.0014 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1281.46729011 Eh
Zero-point correction 0.229726 Eh
Thermal correction to Energy 0.245489 Eh
Thermal correction to Enthalpy 0.246433 Eh
Thermal correction to Gibbs Free Energy 0.186514 Eh
Sum of electronic and zero-point Energies -1281.237564 Eh
Sum of electronic and thermal Energies -1281.221801 Eh
Sum of electronic and thermal Enthalpies -1281.220857 Eh
Sum of electronic and thermal Free Energies -1281.280776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 -0.4676 0.0003 0.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7632 -123.5598 -139.6408 -10.0122 -0.0012 -0.0002

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