GENERAL INFO

Title: 000192711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 3 S 2
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: -2039.63495574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7239 -1.9506 0.1389 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9770 -145.9028 -147.9754 11.5669 -2.5443 2.4797

JOB |

Energies

Energy Value Units
SCF Done: -2039.63503117 Eh
Zero-point correction 0.306636 Eh
Thermal correction to Energy 0.330264 Eh
Thermal correction to Enthalpy 0.331208 Eh
Thermal correction to Gibbs Free Energy 0.250442 Eh
Sum of electronic and zero-point Energies -2039.328395 Eh
Sum of electronic and thermal Energies -2039.304767 Eh
Sum of electronic and thermal Enthalpies -2039.303823 Eh
Sum of electronic and thermal Free Energies -2039.384589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9356 1.7399 0.1519 2.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7762 -143.3609 -147.3086 -9.7175 1.0653 0.2635

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