GENERAL INFO

Title: 000295589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O2S
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: -1734.31513954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5075 0.7762 0.7424 1.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6274 -151.8880 -130.2775 -2.8442 -3.9288 -3.0637

JOB |

Energies

Energy Value Units
SCF Done: -1734.31514270 Eh
Zero-point correction 0.256050 Eh
Thermal correction to Energy 0.275638 Eh
Thermal correction to Enthalpy 0.276582 Eh
Thermal correction to Gibbs Free Energy 0.205689 Eh
Sum of electronic and zero-point Energies -1734.059093 Eh
Sum of electronic and thermal Energies -1734.039505 Eh
Sum of electronic and thermal Enthalpies -1734.038560 Eh
Sum of electronic and thermal Free Energies -1734.109454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5334 -0.6625 0.8290 1.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8212 -129.2512 -151.6767 1.4458 -0.0876 5.3618

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