GENERAL INFO

Title: 000257545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO4S
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: -1674.41120182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4224 -5.4401 2.9411 6.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8486 -115.3164 -139.2646 14.8232 -3.0785 -1.2242

JOB |

Energies

Energy Value Units
SCF Done: -1674.41121925 Eh
Zero-point correction 0.176235 Eh
Thermal correction to Energy 0.193341 Eh
Thermal correction to Enthalpy 0.194285 Eh
Thermal correction to Gibbs Free Energy 0.129486 Eh
Sum of electronic and zero-point Energies -1674.234985 Eh
Sum of electronic and thermal Energies -1674.217879 Eh
Sum of electronic and thermal Enthalpies -1674.216934 Eh
Sum of electronic and thermal Free Energies -1674.281734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1667 -1.5017 -5.7721 6.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5647 -130.8882 -129.0850 -6.4303 -15.3101 8.9908

Report data Creative Commons License
This HTML file Creative Commons License