GENERAL INFO

Title: 000087052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 N 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: -2345.03052079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -6.3072 -0.0002 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5924 -193.3518 -168.5512 -0.0159 15.5764 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -2345.03042538 Eh
Zero-point correction 0.275228 Eh
Thermal correction to Energy 0.299797 Eh
Thermal correction to Enthalpy 0.300741 Eh
Thermal correction to Gibbs Free Energy 0.214880 Eh
Sum of electronic and zero-point Energies -2344.755197 Eh
Sum of electronic and thermal Energies -2344.730629 Eh
Sum of electronic and thermal Enthalpies -2344.729684 Eh
Sum of electronic and thermal Free Energies -2344.815545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -6.3073 0.0001 6.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8669 -194.2652 -172.2828 -0.0159 11.3202 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License