GENERAL INFO

Title: 000224680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N3OS
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: -2058.44127743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1356 2.6599 -3.6865 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2645 -137.9732 -149.1022 -21.4180 11.3733 4.6711

JOB |

Energies

Energy Value Units
SCF Done: -2058.44125731 Eh
Zero-point correction 0.216512 Eh
Thermal correction to Energy 0.236087 Eh
Thermal correction to Enthalpy 0.237031 Eh
Thermal correction to Gibbs Free Energy 0.163012 Eh
Sum of electronic and zero-point Energies -2058.224745 Eh
Sum of electronic and thermal Energies -2058.205170 Eh
Sum of electronic and thermal Enthalpies -2058.204226 Eh
Sum of electronic and thermal Free Energies -2058.278245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4351 -1.2677 4.3466 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9077 -129.4856 -145.0181 17.3241 -17.2760 -3.2317

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