GENERAL INFO

Title: 000259508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2NS2
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: -2350.36571142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2282 -3.5793 -1.2082 3.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0901 -150.6822 -141.5791 -3.0475 2.0958 3.6164

JOB |

Energies

Energy Value Units
SCF Done: -2350.36567010 Eh
Zero-point correction 0.259455 Eh
Thermal correction to Energy 0.280287 Eh
Thermal correction to Enthalpy 0.281232 Eh
Thermal correction to Gibbs Free Energy 0.204503 Eh
Sum of electronic and zero-point Energies -2350.106215 Eh
Sum of electronic and thermal Energies -2350.085383 Eh
Sum of electronic and thermal Enthalpies -2350.084438 Eh
Sum of electronic and thermal Free Energies -2350.161167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2623 -1.2565 -1.4486 3.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9454 -148.4493 -140.8893 2.9092 3.2835 -0.4908

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