GENERAL INFO

Title: 000248424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2NOPS2
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: -2461.65690590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0808 2.5299 -4.9974 6.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0277 -138.3797 -129.0479 -3.7310 11.5951 2.5821

JOB |

Energies

Energy Value Units
SCF Done: -2461.65687225 Eh
Zero-point correction 0.210428 Eh
Thermal correction to Energy 0.227642 Eh
Thermal correction to Enthalpy 0.228586 Eh
Thermal correction to Gibbs Free Energy 0.163208 Eh
Sum of electronic and zero-point Energies -2461.446444 Eh
Sum of electronic and thermal Energies -2461.429231 Eh
Sum of electronic and thermal Enthalpies -2461.428286 Eh
Sum of electronic and thermal Free Energies -2461.493665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3821 1.7785 -5.1248 6.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0449 -139.6628 -125.5935 1.5762 11.2574 5.3209

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