GENERAL INFO

Title: 000237514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20Cl2N3OPS2
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: -2612.67856369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0976 -4.0215 -0.6482 4.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5483 -142.4848 -134.2612 14.0255 5.4485 -3.1521

JOB |

Energies

Energy Value Units
SCF Done: -2612.67850780 Eh
Zero-point correction 0.290839 Eh
Thermal correction to Energy 0.313914 Eh
Thermal correction to Enthalpy 0.314858 Eh
Thermal correction to Gibbs Free Energy 0.231659 Eh
Sum of electronic and zero-point Energies -2612.387669 Eh
Sum of electronic and thermal Energies -2612.364594 Eh
Sum of electronic and thermal Enthalpies -2612.363650 Eh
Sum of electronic and thermal Free Energies -2612.446849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9106 -3.0869 1.7290 4.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6785 -145.0853 -137.4436 -17.8477 10.2722 7.1349

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