GENERAL INFO

Title: 000167117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 2 N 8 O 9 S 2
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: -3559.52537908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6601 2.1471 1.1419 8.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5271 -309.7996 -252.7428 20.0654 2.1320 -18.0405

JOB |

Energies

Energy Value Units
SCF Done: -3559.52541583 Eh
Zero-point correction 0.313126 Eh
Thermal correction to Energy 0.351312 Eh
Thermal correction to Enthalpy 0.352256 Eh
Thermal correction to Gibbs Free Energy 0.235745 Eh
Sum of electronic and zero-point Energies -3559.212290 Eh
Sum of electronic and thermal Energies -3559.174104 Eh
Sum of electronic and thermal Enthalpies -3559.173160 Eh
Sum of electronic and thermal Free Energies -3559.289671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6618 -2.3244 -0.7028 8.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2659 -314.2574 -248.8695 -20.7118 0.6201 -8.8504

Report data Creative Commons License
This HTML file Creative Commons License