GENERAL INFO

Title: 000180047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 F 3 N 3 O 2 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: -1933.53168008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4027 -3.6778 1.8216 5.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2928 -130.0136 -145.8100 -5.2332 -17.5477 -4.7319

JOB |

Energies

Energy Value Units
SCF Done: -1933.53166192 Eh
Zero-point correction 0.198538 Eh
Thermal correction to Energy 0.219839 Eh
Thermal correction to Enthalpy 0.220783 Eh
Thermal correction to Gibbs Free Energy 0.147278 Eh
Sum of electronic and zero-point Energies -1933.333124 Eh
Sum of electronic and thermal Energies -1933.311823 Eh
Sum of electronic and thermal Enthalpies -1933.310879 Eh
Sum of electronic and thermal Free Energies -1933.384384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2790 4.1611 0.5952 5.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4356 -126.6548 -146.7034 1.3467 18.5972 -0.2401

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