GENERAL INFO

Title: 000066653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 O 7 S 2
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: -2166.34761985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7613 2.6533 -0.0453 3.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9890 -138.5387 -141.2920 8.5801 21.2126 -0.3552

JOB |

Energies

Energy Value Units
SCF Done: -2166.34760405 Eh
Zero-point correction 0.157632 Eh
Thermal correction to Energy 0.178478 Eh
Thermal correction to Enthalpy 0.179422 Eh
Thermal correction to Gibbs Free Energy 0.106516 Eh
Sum of electronic and zero-point Energies -2166.189972 Eh
Sum of electronic and thermal Energies -2166.169126 Eh
Sum of electronic and thermal Enthalpies -2166.168182 Eh
Sum of electronic and thermal Free Energies -2166.241088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6559 2.7190 -0.0930 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2271 -137.9015 -142.4917 8.3767 21.3692 0.2198

Report data Creative Commons License
This HTML file Creative Commons License