GENERAL INFO

Title: 000106350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 2 O 6 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: -1918.05758302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 1.7571 5.3356 5.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8834 -151.3907 -147.1946 -19.7874 1.8053 -4.2257

JOB |

Energies

Energy Value Units
SCF Done: -1918.05752593 Eh
Zero-point correction 0.205619 Eh
Thermal correction to Energy 0.226885 Eh
Thermal correction to Enthalpy 0.227829 Eh
Thermal correction to Gibbs Free Energy 0.151792 Eh
Sum of electronic and zero-point Energies -1917.851907 Eh
Sum of electronic and thermal Energies -1917.830641 Eh
Sum of electronic and thermal Enthalpies -1917.829697 Eh
Sum of electronic and thermal Free Energies -1917.905734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4279 -0.0041 -5.1232 5.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5577 -149.8397 -152.0520 17.4026 -5.3103 9.7812

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