GENERAL INFO

Title: 000238758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2S2
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: -2059.25860894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5785 -0.0003 1.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4842 -161.7258 -144.6977 -0.0003 -0.2468 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -2059.25860892 Eh
Zero-point correction 0.281107 Eh
Thermal correction to Energy 0.302672 Eh
Thermal correction to Enthalpy 0.303616 Eh
Thermal correction to Gibbs Free Energy 0.223868 Eh
Sum of electronic and zero-point Energies -2058.977501 Eh
Sum of electronic and thermal Energies -2058.955937 Eh
Sum of electronic and thermal Enthalpies -2058.954993 Eh
Sum of electronic and thermal Free Energies -2059.034741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5785 0.0003 1.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4817 -161.1643 -144.7002 0.0001 0.0074 -0.0013

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