GENERAL INFO

Title: 000291499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25ClN2O4S2
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: -2631.84788135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6323 -6.4575 -3.9036 7.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1890 -224.5098 -223.7943 -13.4679 11.6803 -11.4790

JOB |

Energies

Energy Value Units
SCF Done: -2631.84773465 Eh
Zero-point correction 0.441368 Eh
Thermal correction to Energy 0.475248 Eh
Thermal correction to Enthalpy 0.476192 Eh
Thermal correction to Gibbs Free Energy 0.372991 Eh
Sum of electronic and zero-point Energies -2631.406367 Eh
Sum of electronic and thermal Energies -2631.372486 Eh
Sum of electronic and thermal Enthalpies -2631.371542 Eh
Sum of electronic and thermal Free Energies -2631.474744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5726 5.3771 5.3019 7.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8666 -218.5359 -228.2534 16.1802 -9.0345 -10.3762

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