GENERAL INFO

Title: 000187941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 3 S 2
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: -1923.09954507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4892 0.3284 0.8154 6.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9283 -148.9828 -128.1113 -0.0481 -1.9957 -3.3987

JOB |

Energies

Energy Value Units
SCF Done: -1923.09950324 Eh
Zero-point correction 0.250733 Eh
Thermal correction to Energy 0.268630 Eh
Thermal correction to Enthalpy 0.269575 Eh
Thermal correction to Gibbs Free Energy 0.203451 Eh
Sum of electronic and zero-point Energies -1922.848770 Eh
Sum of electronic and thermal Energies -1922.830873 Eh
Sum of electronic and thermal Enthalpies -1922.829929 Eh
Sum of electronic and thermal Free Energies -1922.896053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4921 -0.6515 0.5525 6.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6658 -146.6287 -130.4031 -0.7377 1.7373 -7.3364

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