GENERAL INFO

Title: 000215018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N2S2
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: -2482.95471444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2107 2.3051 1.3011 4.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5337 -169.4644 -157.5083 -7.5225 -4.0848 4.0776

JOB |

Energies

Energy Value Units
SCF Done: -2482.95467370 Eh
Zero-point correction 0.307377 Eh
Thermal correction to Energy 0.331462 Eh
Thermal correction to Enthalpy 0.332406 Eh
Thermal correction to Gibbs Free Energy 0.250665 Eh
Sum of electronic and zero-point Energies -2482.647297 Eh
Sum of electronic and thermal Energies -2482.623212 Eh
Sum of electronic and thermal Enthalpies -2482.622268 Eh
Sum of electronic and thermal Free Energies -2482.704009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4353 0.9594 2.1436 4.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7713 -172.7241 -156.4240 -3.7900 -7.0720 -3.1783

Report data Creative Commons License
This HTML file Creative Commons License