GENERAL INFO

Title: 000282656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO3S
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: -1869.49716670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 -5.0299 0.0587 5.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3022 -163.7923 -151.0976 24.8413 -1.5554 3.4245

JOB |

Energies

Energy Value Units
SCF Done: -1869.49720903 Eh
Zero-point correction 0.280172 Eh
Thermal correction to Energy 0.303405 Eh
Thermal correction to Enthalpy 0.304349 Eh
Thermal correction to Gibbs Free Energy 0.224415 Eh
Sum of electronic and zero-point Energies -1869.217037 Eh
Sum of electronic and thermal Energies -1869.193804 Eh
Sum of electronic and thermal Enthalpies -1869.192860 Eh
Sum of electronic and thermal Free Energies -1869.272794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 4.9709 0.2167 5.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7548 -158.4132 -151.4374 25.2799 3.2530 -4.1050

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