GENERAL INFO

Title: 000206322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124100
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: -1643.91414541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8266 3.3281 1.4864 5.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7775 -136.3743 -126.5296 -6.7985 3.6890 0.2093

JOB |

Energies

Energy Value Units
SCF Done: -1643.91416378 Eh
Zero-point correction 0.211560 Eh
Thermal correction to Energy 0.228387 Eh
Thermal correction to Enthalpy 0.229331 Eh
Thermal correction to Gibbs Free Energy 0.165997 Eh
Sum of electronic and zero-point Energies -1643.702603 Eh
Sum of electronic and thermal Energies -1643.685777 Eh
Sum of electronic and thermal Enthalpies -1643.684832 Eh
Sum of electronic and thermal Free Energies -1643.748167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8118 3.0383 -2.0406 5.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2703 -135.3917 -125.7443 7.7180 3.8083 0.7153

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