GENERAL INFO

Title: 000178344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 1 S 1
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: -2065.38950924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9908 -1.6332 0.7073 2.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9148 -131.3622 -153.6576 -9.1889 -2.7331 3.3766

JOB |

Energies

Energy Value Units
SCF Done: -2065.38948001 Eh
Zero-point correction 0.254332 Eh
Thermal correction to Energy 0.274278 Eh
Thermal correction to Enthalpy 0.275222 Eh
Thermal correction to Gibbs Free Energy 0.203009 Eh
Sum of electronic and zero-point Energies -2065.135148 Eh
Sum of electronic and thermal Energies -2065.115202 Eh
Sum of electronic and thermal Enthalpies -2065.114258 Eh
Sum of electronic and thermal Free Energies -2065.186471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 1.4006 -0.9563 2.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8578 -130.9502 -154.0003 8.4527 0.8613 -1.7029

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