GENERAL INFO

Title: 000201150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 1 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: -2416.83035158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1602 -1.9444 4.2318 7.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5064 -136.0769 -154.4604 0.1784 -17.7770 1.2197

JOB |

Energies

Energy Value Units
SCF Done: -2416.83036408 Eh
Zero-point correction 0.245469 Eh
Thermal correction to Energy 0.270536 Eh
Thermal correction to Enthalpy 0.271481 Eh
Thermal correction to Gibbs Free Energy 0.186429 Eh
Sum of electronic and zero-point Energies -2416.584895 Eh
Sum of electronic and thermal Energies -2416.559828 Eh
Sum of electronic and thermal Enthalpies -2416.558884 Eh
Sum of electronic and thermal Free Energies -2416.643935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2384 -2.3892 3.8742 7.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6767 -135.8336 -154.1326 1.6705 -19.0666 2.7636

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