GENERAL INFO

Title: 000137619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 3 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: -2004.63897536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8608 -0.2179 -2.5401 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9271 -122.7596 -137.7056 -0.0003 2.6893 -0.6803

JOB |

Energies

Energy Value Units
SCF Done: -2004.63901887 Eh
Zero-point correction 0.167899 Eh
Thermal correction to Energy 0.185407 Eh
Thermal correction to Enthalpy 0.186351 Eh
Thermal correction to Gibbs Free Energy 0.117699 Eh
Sum of electronic and zero-point Energies -2004.471120 Eh
Sum of electronic and thermal Energies -2004.453612 Eh
Sum of electronic and thermal Enthalpies -2004.452667 Eh
Sum of electronic and thermal Free Energies -2004.521320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7462 0.2340 -2.5744 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5022 -122.7585 -137.1757 0.2219 -5.6591 0.7003

Report data Creative Commons License
This HTML file Creative Commons License