GENERAL INFO

Title: 000201189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 1 O 6 P 1 S 1
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: -2093.97561690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7634 1.4401 -7.5248 9.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1454 -132.3245 -143.7199 -8.9746 2.3013 -6.0487

JOB |

Energies

Energy Value Units
SCF Done: -2093.97554774 Eh
Zero-point correction 0.246877 Eh
Thermal correction to Energy 0.271711 Eh
Thermal correction to Enthalpy 0.272656 Eh
Thermal correction to Gibbs Free Energy 0.186931 Eh
Sum of electronic and zero-point Energies -2093.728671 Eh
Sum of electronic and thermal Energies -2093.703836 Eh
Sum of electronic and thermal Enthalpies -2093.702892 Eh
Sum of electronic and thermal Free Energies -2093.788616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4566 1.3698 7.7626 9.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2235 -137.5990 -141.1924 7.3916 -6.3497 -8.8669

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