GENERAL INFO

Title: 000239683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19Cl3N2S3
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: -3645.99020618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 -4.9749 -1.6705 5.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6387 -224.7622 -230.2403 -1.4884 17.2511 9.2451

JOB |

Energies

Energy Value Units
SCF Done: -3645.99003248 Eh
Zero-point correction 0.370189 Eh
Thermal correction to Energy 0.401131 Eh
Thermal correction to Enthalpy 0.402075 Eh
Thermal correction to Gibbs Free Energy 0.298916 Eh
Sum of electronic and zero-point Energies -3645.619843 Eh
Sum of electronic and thermal Energies -3645.588902 Eh
Sum of electronic and thermal Enthalpies -3645.587958 Eh
Sum of electronic and thermal Free Energies -3645.691117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3968 4.8314 1.7175 5.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4535 -222.0144 -225.5118 4.8536 -17.1252 10.5316

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