GENERAL INFO

Title: 000211681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18BrClN2S2
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: -1960.26147324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7186 1.5316 2.9502 6.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3805 -160.6738 -162.4177 -0.6299 0.6356 -15.5066

JOB |

Energies

Energy Value Units
SCF Done: -1960.26135436 Eh
Zero-point correction 0.302785 Eh
Thermal correction to Energy 0.323613 Eh
Thermal correction to Enthalpy 0.324557 Eh
Thermal correction to Gibbs Free Energy 0.249636 Eh
Sum of electronic and zero-point Energies -1959.958570 Eh
Sum of electronic and thermal Energies -1959.937742 Eh
Sum of electronic and thermal Enthalpies -1959.936797 Eh
Sum of electronic and thermal Free Energies -1960.011719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0355 4.5471 2.6081 6.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1538 -169.1670 -153.8034 6.5497 8.7951 -12.3750

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