GENERAL INFO

Title: 000214339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2N3S2
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: -2418.06498037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1592 2.8976 1.3612 6.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9283 -159.3307 -150.7545 -4.7960 10.5582 -11.6330

JOB |

Energies

Energy Value Units
SCF Done: -2418.06492215 Eh
Zero-point correction 0.197285 Eh
Thermal correction to Energy 0.217050 Eh
Thermal correction to Enthalpy 0.217994 Eh
Thermal correction to Gibbs Free Energy 0.144338 Eh
Sum of electronic and zero-point Energies -2417.867637 Eh
Sum of electronic and thermal Energies -2417.847872 Eh
Sum of electronic and thermal Enthalpies -2417.846928 Eh
Sum of electronic and thermal Free Energies -2417.920584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0861 2.5466 -2.1570 6.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5459 -153.4575 -158.1121 10.7877 7.8711 12.2022

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