GENERAL INFO

Title: 000104228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 4 S 1
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: -1522.26079912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6751 2.9247 1.7946 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2185 -104.4649 -102.9279 -9.5539 21.0967 -4.9933

JOB |

Energies

Energy Value Units
SCF Done: -1522.26077457 Eh
Zero-point correction 0.152025 Eh
Thermal correction to Energy 0.168151 Eh
Thermal correction to Enthalpy 0.169096 Eh
Thermal correction to Gibbs Free Energy 0.106764 Eh
Sum of electronic and zero-point Energies -1522.108749 Eh
Sum of electronic and thermal Energies -1522.092623 Eh
Sum of electronic and thermal Enthalpies -1522.091679 Eh
Sum of electronic and thermal Free Energies -1522.154011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4151 -3.1818 1.5659 3.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9443 -103.9082 -104.9633 -8.2815 -21.3236 4.4691

Report data Creative Commons License
This HTML file Creative Commons License