GENERAL INFO

Title: 000078686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Cl 1 N 8 O 7 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: -3028.47012805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4013 3.0210 -2.0259 4.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6644 -273.8658 -253.1597 24.2388 12.3516 4.5659

JOB |

Energies

Energy Value Units
SCF Done: -3028.47013031 Eh
Zero-point correction 0.374240 Eh
Thermal correction to Energy 0.411900 Eh
Thermal correction to Enthalpy 0.412844 Eh
Thermal correction to Gibbs Free Energy 0.301062 Eh
Sum of electronic and zero-point Energies -3028.095890 Eh
Sum of electronic and thermal Energies -3028.058230 Eh
Sum of electronic and thermal Enthalpies -3028.057286 Eh
Sum of electronic and thermal Free Energies -3028.169068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4570 -3.0617 1.8941 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6041 -274.0813 -252.9336 -22.8294 -13.6472 3.5385

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