GENERAL INFO

Title: 000116918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 3 N 4 O 4 S 1
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: -2994.53233845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6783 -2.4415 -3.3428 12.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1316 -207.8737 -197.0414 25.3419 -21.9932 -13.4795

JOB |

Energies

Energy Value Units
SCF Done: -2994.53235214 Eh
Zero-point correction 0.372926 Eh
Thermal correction to Energy 0.405458 Eh
Thermal correction to Enthalpy 0.406402 Eh
Thermal correction to Gibbs Free Energy 0.301302 Eh
Sum of electronic and zero-point Energies -2994.159426 Eh
Sum of electronic and thermal Energies -2994.126894 Eh
Sum of electronic and thermal Enthalpies -2994.125950 Eh
Sum of electronic and thermal Free Energies -2994.231050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2699 -2.9135 4.2429 12.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5342 -202.6500 -201.9148 -29.0938 -15.1656 14.6518

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