GENERAL INFO

Title: 000105807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 3 N 4 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: -2912.43345737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4844 2.3398 -0.0869 6.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4013 -183.6290 -191.8788 -11.5539 -9.5370 0.4570

JOB |

Energies

Energy Value Units
SCF Done: -2912.43346633 Eh
Zero-point correction 0.246657 Eh
Thermal correction to Energy 0.274321 Eh
Thermal correction to Enthalpy 0.275265 Eh
Thermal correction to Gibbs Free Energy 0.183814 Eh
Sum of electronic and zero-point Energies -2912.186810 Eh
Sum of electronic and thermal Energies -2912.159145 Eh
Sum of electronic and thermal Enthalpies -2912.158201 Eh
Sum of electronic and thermal Free Energies -2912.249652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3971 2.5653 0.1702 6.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0832 -182.2353 -192.1099 12.1558 -9.5516 -0.5730

Report data Creative Commons License
This HTML file Creative Commons License