GENERAL INFO

Title: 000272332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27Cl2N3O2S
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: -2599.64116212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3500 0.0394 -3.5952 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0490 -185.4901 -223.1455 29.7951 -0.1819 21.2105

JOB |

Energies

Energy Value Units
SCF Done: -2599.64114204 Eh
Zero-point correction 0.465353 Eh
Thermal correction to Energy 0.499542 Eh
Thermal correction to Enthalpy 0.500486 Eh
Thermal correction to Gibbs Free Energy 0.390922 Eh
Sum of electronic and zero-point Energies -2599.175790 Eh
Sum of electronic and thermal Energies -2599.141600 Eh
Sum of electronic and thermal Enthalpies -2599.140656 Eh
Sum of electronic and thermal Free Energies -2599.250220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 2.1918 -2.8697 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2288 -187.7850 -236.6008 21.2288 7.9659 6.1903

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