GENERAL INFO

Title: 000209200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 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: -1889.34751534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3209 2.9838 -3.7525 7.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5788 -141.3599 -162.7079 -11.5185 -10.9825 -8.4714

JOB |

Energies

Energy Value Units
SCF Done: -1889.34758758 Eh
Zero-point correction 0.268455 Eh
Thermal correction to Energy 0.291250 Eh
Thermal correction to Enthalpy 0.292194 Eh
Thermal correction to Gibbs Free Energy 0.213103 Eh
Sum of electronic and zero-point Energies -1889.079132 Eh
Sum of electronic and thermal Energies -1889.056338 Eh
Sum of electronic and thermal Enthalpies -1889.055393 Eh
Sum of electronic and thermal Free Energies -1889.134485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0169 -4.8983 1.4617 7.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0390 -142.2847 -160.6277 1.5227 16.2996 8.3528

Report data Creative Commons License
This HTML file Creative Commons License