GENERAL INFO

Title: 000038409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 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: -2117.97886333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4017 4.7287 0.7914 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7859 -134.1694 -142.6010 0.1713 -25.6531 -0.1637

JOB |

Energies

Energy Value Units
SCF Done: -2117.97888659 Eh
Zero-point correction 0.179452 Eh
Thermal correction to Energy 0.198510 Eh
Thermal correction to Enthalpy 0.199454 Eh
Thermal correction to Gibbs Free Energy 0.128330 Eh
Sum of electronic and zero-point Energies -2117.799435 Eh
Sum of electronic and thermal Energies -2117.780377 Eh
Sum of electronic and thermal Enthalpies -2117.779432 Eh
Sum of electronic and thermal Free Energies -2117.850557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4800 -2.7943 3.8668 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2638 -139.6632 -135.7879 24.0704 11.6443 -3.0177

Report data Creative Commons License
This HTML file Creative Commons License