GENERAL INFO

Title: 000241184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2S2
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: -1867.79555082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1609 2.9693 0.7140 4.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5738 -130.2621 -121.7145 -2.3350 -0.1171 -1.7556

JOB |

Energies

Energy Value Units
SCF Done: -1867.79548015 Eh
Zero-point correction 0.228256 Eh
Thermal correction to Energy 0.247036 Eh
Thermal correction to Enthalpy 0.247980 Eh
Thermal correction to Gibbs Free Energy 0.176173 Eh
Sum of electronic and zero-point Energies -1867.567224 Eh
Sum of electronic and thermal Energies -1867.548444 Eh
Sum of electronic and thermal Enthalpies -1867.547500 Eh
Sum of electronic and thermal Free Energies -1867.619308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2521 2.9542 -0.0102 4.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2010 -131.1318 -121.3862 2.5337 0.1407 0.0840

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