GENERAL INFO

Title: 000104746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Cl 2 N 2 O 5 P 1 S 2
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: -2895.84959189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9510 -6.1103 3.8107 7.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7135 -164.0888 -180.1922 -2.3448 -0.7325 4.5560

JOB |

Energies

Energy Value Units
SCF Done: -2895.84965666 Eh
Zero-point correction 0.295379 Eh
Thermal correction to Energy 0.321952 Eh
Thermal correction to Enthalpy 0.322897 Eh
Thermal correction to Gibbs Free Energy 0.234930 Eh
Sum of electronic and zero-point Energies -2895.554277 Eh
Sum of electronic and thermal Energies -2895.527704 Eh
Sum of electronic and thermal Enthalpies -2895.526760 Eh
Sum of electronic and thermal Free Energies -2895.614726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6200 5.8446 2.9006 7.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8366 -161.9893 -179.6976 -2.0284 2.8152 -4.8282

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