GENERAL INFO

Title: 000241859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO4S
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: -1467.03741500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5657 5.6995 -0.2306 7.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0140 -97.6628 -100.9817 4.4150 -0.8075 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -1467.03735628 Eh
Zero-point correction 0.137269 Eh
Thermal correction to Energy 0.151731 Eh
Thermal correction to Enthalpy 0.152675 Eh
Thermal correction to Gibbs Free Energy 0.094711 Eh
Sum of electronic and zero-point Energies -1466.900087 Eh
Sum of electronic and thermal Energies -1466.885625 Eh
Sum of electronic and thermal Enthalpies -1466.884681 Eh
Sum of electronic and thermal Free Energies -1466.942646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8847 5.4295 0.2130 7.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2185 -95.8415 -100.9151 1.3915 -0.5393 -0.7356

Report data Creative Commons License
This HTML file Creative Commons License