GENERAL INFO

Title: 000175048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 3 N 5 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: -3743.43727300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7433 -4.4494 0.1578 11.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7615 -236.2223 -246.5429 1.5700 -3.1311 12.8767

JOB |

Energies

Energy Value Units
SCF Done: -3743.43727874 Eh
Zero-point correction 0.311110 Eh
Thermal correction to Energy 0.348430 Eh
Thermal correction to Enthalpy 0.349374 Eh
Thermal correction to Gibbs Free Energy 0.236449 Eh
Sum of electronic and zero-point Energies -3743.126169 Eh
Sum of electronic and thermal Energies -3743.088849 Eh
Sum of electronic and thermal Enthalpies -3743.087904 Eh
Sum of electronic and thermal Free Energies -3743.200829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8996 4.0085 -0.6077 11.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1623 -235.5696 -247.7657 -2.4619 1.8336 12.7807

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