GENERAL INFO

Title: 000242448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3S
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: -1523.84723037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2914 -6.0675 0.0485 6.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4405 -123.6153 -115.3887 7.7030 3.2512 0.1903

JOB |

Energies

Energy Value Units
SCF Done: -1523.84722671 Eh
Zero-point correction 0.221504 Eh
Thermal correction to Energy 0.238536 Eh
Thermal correction to Enthalpy 0.239480 Eh
Thermal correction to Gibbs Free Energy 0.175317 Eh
Sum of electronic and zero-point Energies -1523.625723 Eh
Sum of electronic and thermal Energies -1523.608690 Eh
Sum of electronic and thermal Enthalpies -1523.607746 Eh
Sum of electronic and thermal Free Energies -1523.671909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8270 5.7870 -1.2857 6.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1808 -119.3777 -116.0357 -6.9632 -0.9810 0.9107

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