GENERAL INFO

Title: 000250261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl3NPS
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: -2562.10129566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8245 -3.5431 -0.8831 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1778 -153.4484 -130.1314 0.0352 -1.2863 2.7971

JOB |

Energies

Energy Value Units
SCF Done: -2562.10124997 Eh
Zero-point correction 0.213435 Eh
Thermal correction to Energy 0.232144 Eh
Thermal correction to Enthalpy 0.233089 Eh
Thermal correction to Gibbs Free Energy 0.161646 Eh
Sum of electronic and zero-point Energies -2561.887815 Eh
Sum of electronic and thermal Energies -2561.869106 Eh
Sum of electronic and thermal Enthalpies -2561.868161 Eh
Sum of electronic and thermal Free Energies -2561.939604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6007 2.0365 -1.6275 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6112 -151.5111 -128.9855 5.8335 2.7782 1.5307

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