GENERAL INFO

Title: 000107601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 Cl 2 N 7 O 8 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: -3622.88331182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5336 0.3310 2.2156 14.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.1222 -288.0265 -277.8037 -22.0440 4.3096 -4.0377

JOB |

Energies

Energy Value Units
SCF Done: -3622.88323892 Eh
Zero-point correction 0.387066 Eh
Thermal correction to Energy 0.428933 Eh
Thermal correction to Enthalpy 0.429877 Eh
Thermal correction to Gibbs Free Energy 0.302836 Eh
Sum of electronic and zero-point Energies -3622.496173 Eh
Sum of electronic and thermal Energies -3622.454306 Eh
Sum of electronic and thermal Enthalpies -3622.453362 Eh
Sum of electronic and thermal Free Energies -3622.580403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5179 -1.1156 2.0522 14.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.8655 -289.5126 -276.9616 -16.2057 -13.4888 0.8126

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