GENERAL INFO

Title: 000248690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClFN2S
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: -1643.85261090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2765 -1.1793 1.0810 4.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7884 -139.7040 -132.1788 17.8053 -0.6997 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -1643.85262010 Eh
Zero-point correction 0.210216 Eh
Thermal correction to Energy 0.227182 Eh
Thermal correction to Enthalpy 0.228126 Eh
Thermal correction to Gibbs Free Energy 0.162941 Eh
Sum of electronic and zero-point Energies -1643.642405 Eh
Sum of electronic and thermal Energies -1643.625438 Eh
Sum of electronic and thermal Enthalpies -1643.624494 Eh
Sum of electronic and thermal Free Energies -1643.689679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3151 0.9154 -1.1808 4.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7933 -137.3717 -131.9936 -20.0061 -0.3235 0.4511

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