GENERAL INFO

Title: 000248737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21ClN2S3
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: -2727.17927081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6791 -1.5243 1.0516 5.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3582 -206.4659 -206.4849 2.5504 3.9887 -9.2127

JOB |

Energies

Energy Value Units
SCF Done: -2727.17916297 Eh
Zero-point correction 0.387902 Eh
Thermal correction to Energy 0.417720 Eh
Thermal correction to Enthalpy 0.418664 Eh
Thermal correction to Gibbs Free Energy 0.316089 Eh
Sum of electronic and zero-point Energies -2726.791261 Eh
Sum of electronic and thermal Energies -2726.761443 Eh
Sum of electronic and thermal Enthalpies -2726.760499 Eh
Sum of electronic and thermal Free Energies -2726.863074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5517 1.7732 1.2089 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4027 -209.8406 -203.9697 1.3907 -2.5868 8.9211

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