GENERAL INFO

Title: 000170598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 8 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: -3688.70070874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1016 7.2656 0.9425 7.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.5502 -287.9366 -276.4811 16.0903 -1.7490 -10.1572

JOB |

Energies

Energy Value Units
SCF Done: -3688.70061160 Eh
Zero-point correction 0.378239 Eh
Thermal correction to Energy 0.421733 Eh
Thermal correction to Enthalpy 0.422678 Eh
Thermal correction to Gibbs Free Energy 0.296772 Eh
Sum of electronic and zero-point Energies -3688.322372 Eh
Sum of electronic and thermal Energies -3688.278878 Eh
Sum of electronic and thermal Enthalpies -3688.277934 Eh
Sum of electronic and thermal Free Energies -3688.403840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 7.3255 -0.1368 7.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.7747 -290.7691 -273.8464 18.0403 -5.4188 -9.2520

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