GENERAL INFO

Title: 000072642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 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: -2886.91887557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6035 2.5966 2.5945 8.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7266 -234.5580 -243.4270 34.0526 -19.6088 -6.9454

JOB |

Energies

Energy Value Units
SCF Done: -2886.91884365 Eh
Zero-point correction 0.382028 Eh
Thermal correction to Energy 0.418372 Eh
Thermal correction to Enthalpy 0.419316 Eh
Thermal correction to Gibbs Free Energy 0.305583 Eh
Sum of electronic and zero-point Energies -2886.536816 Eh
Sum of electronic and thermal Energies -2886.500472 Eh
Sum of electronic and thermal Enthalpies -2886.499528 Eh
Sum of electronic and thermal Free Energies -2886.613260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4860 -2.9201 -2.5936 8.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8525 -237.9930 -234.0548 -29.4172 32.8403 -10.4079

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