GENERAL INFO

Title: 000256539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2S2
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: -1945.08226416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1695 -1.2678 -2.2215 2.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8942 -139.4664 -140.5648 -28.1552 1.4200 -4.8362

JOB |

Energies

Energy Value Units
SCF Done: -1945.08226308 Eh
Zero-point correction 0.267243 Eh
Thermal correction to Energy 0.285714 Eh
Thermal correction to Enthalpy 0.286658 Eh
Thermal correction to Gibbs Free Energy 0.217811 Eh
Sum of electronic and zero-point Energies -1944.815020 Eh
Sum of electronic and thermal Energies -1944.796549 Eh
Sum of electronic and thermal Enthalpies -1944.795605 Eh
Sum of electronic and thermal Free Energies -1944.864453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1076 -1.5021 2.1034 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3706 -138.3614 -139.5527 27.1438 3.6079 5.3207

Report data Creative Commons License
This HTML file Creative Commons License