GENERAL INFO

Title: 000175621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 3 N 4 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: -3574.93070203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7274 -2.5875 -3.2222 10.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4003 -213.7689 -231.3408 6.5006 4.9496 -5.8836

JOB |

Energies

Energy Value Units
SCF Done: -3574.93068068 Eh
Zero-point correction 0.283460 Eh
Thermal correction to Energy 0.318164 Eh
Thermal correction to Enthalpy 0.319108 Eh
Thermal correction to Gibbs Free Energy 0.213937 Eh
Sum of electronic and zero-point Energies -3574.647221 Eh
Sum of electronic and thermal Energies -3574.612516 Eh
Sum of electronic and thermal Enthalpies -3574.611572 Eh
Sum of electronic and thermal Free Energies -3574.716743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8672 2.1717 3.1041 10.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4871 -212.5922 -231.3730 -4.8662 -4.7676 -4.5290

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