GENERAL INFO

Title: 000163582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 3 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: -2060.56336354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7026 -0.0898 -0.1494 0.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9387 -126.1749 -139.4241 -3.3639 0.4241 -5.9908

JOB |

Energies

Energy Value Units
SCF Done: -2060.56339281 Eh
Zero-point correction 0.248727 Eh
Thermal correction to Energy 0.267985 Eh
Thermal correction to Enthalpy 0.268929 Eh
Thermal correction to Gibbs Free Energy 0.197314 Eh
Sum of electronic and zero-point Energies -2060.314666 Eh
Sum of electronic and thermal Energies -2060.295408 Eh
Sum of electronic and thermal Enthalpies -2060.294464 Eh
Sum of electronic and thermal Free Energies -2060.366079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6896 -0.1760 -0.1319 0.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7512 -132.1628 -140.1730 -14.6600 -1.3418 4.9937

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