GENERAL INFO

Title: 000167179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 Cl 2 N 6 O 11 S 3
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: -4151.80711564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3778 1.8700 -0.9076 6.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2041 -344.5829 -307.4093 15.3966 7.8959 -17.1635

JOB |

Energies

Energy Value Units
SCF Done: -4151.80714717 Eh
Zero-point correction 0.359630 Eh
Thermal correction to Energy 0.401003 Eh
Thermal correction to Enthalpy 0.401947 Eh
Thermal correction to Gibbs Free Energy 0.284012 Eh
Sum of electronic and zero-point Energies -4151.447517 Eh
Sum of electronic and thermal Energies -4151.406145 Eh
Sum of electronic and thermal Enthalpies -4151.405200 Eh
Sum of electronic and thermal Free Energies -4151.523135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5968 -0.8936 0.8276 6.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2747 -342.7273 -304.7316 -20.1038 -8.5433 -12.7393

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