GENERAL INFO

Title: 000218769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClN2O4S2
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: -2287.15787711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1467 2.3769 -0.0322 4.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0574 -168.6824 -170.0381 0.2610 2.8045 3.6679

JOB |

Energies

Energy Value Units
SCF Done: -2287.15784892 Eh
Zero-point correction 0.349308 Eh
Thermal correction to Energy 0.377440 Eh
Thermal correction to Enthalpy 0.378384 Eh
Thermal correction to Gibbs Free Energy 0.283302 Eh
Sum of electronic and zero-point Energies -2286.808541 Eh
Sum of electronic and thermal Energies -2286.780409 Eh
Sum of electronic and thermal Enthalpies -2286.779465 Eh
Sum of electronic and thermal Free Energies -2286.874547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0873 2.4780 0.0228 4.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4987 -168.1263 -169.9413 0.8199 3.0309 -3.4156

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