GENERAL INFO

Title: 000237927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl2N3S
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: -1945.24909289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6662 2.0023 -0.4294 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7232 -117.4885 -122.5175 1.0221 -1.7651 4.4273

JOB |

Energies

Energy Value Units
SCF Done: -1945.24907715 Eh
Zero-point correction 0.207467 Eh
Thermal correction to Energy 0.224601 Eh
Thermal correction to Enthalpy 0.225545 Eh
Thermal correction to Gibbs Free Energy 0.158364 Eh
Sum of electronic and zero-point Energies -1945.041610 Eh
Sum of electronic and thermal Energies -1945.024476 Eh
Sum of electronic and thermal Enthalpies -1945.023532 Eh
Sum of electronic and thermal Free Energies -1945.090713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6657 -0.1981 2.0384 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2020 -121.3886 -118.0287 1.3044 -0.0698 4.5571

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