GENERAL INFO

Title: 000275101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2S
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: -1717.04975413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1110 -2.8950 -1.2750 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7405 -125.6367 -150.1233 17.6956 -4.6170 -4.4303

JOB |

Energies

Energy Value Units
SCF Done: -1717.04979415 Eh
Zero-point correction 0.245021 Eh
Thermal correction to Energy 0.264486 Eh
Thermal correction to Enthalpy 0.265430 Eh
Thermal correction to Gibbs Free Energy 0.194644 Eh
Sum of electronic and zero-point Energies -1716.804773 Eh
Sum of electronic and thermal Energies -1716.785308 Eh
Sum of electronic and thermal Enthalpies -1716.784364 Eh
Sum of electronic and thermal Free Energies -1716.855150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 2.3304 -1.6047 3.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1291 -119.2154 -150.9387 13.9159 2.9983 2.2988

Report data Creative Commons License
This HTML file Creative Commons License