GENERAL INFO

Title: 000291502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN2O3S
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: -1924.63767593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6330 -5.1417 0.3718 6.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7822 -161.6125 -166.0047 -32.3953 -18.3075 -1.8517

JOB |

Energies

Energy Value Units
SCF Done: -1924.63762294 Eh
Zero-point correction 0.296431 Eh
Thermal correction to Energy 0.320331 Eh
Thermal correction to Enthalpy 0.321275 Eh
Thermal correction to Gibbs Free Energy 0.237432 Eh
Sum of electronic and zero-point Energies -1924.341192 Eh
Sum of electronic and thermal Energies -1924.317292 Eh
Sum of electronic and thermal Enthalpies -1924.316348 Eh
Sum of electronic and thermal Free Energies -1924.400191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4964 5.1958 -0.9071 6.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9177 -161.9629 -166.0189 32.3998 14.1100 -3.0913

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