GENERAL INFO

Title: 000128314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Cl 2 N 2 O 3 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: -2347.72558333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 0.0384 2.0883 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1847 -141.3753 -150.7862 3.3579 -14.0819 -11.4196

JOB |

Energies

Energy Value Units
SCF Done: -2347.72550794 Eh
Zero-point correction 0.288768 Eh
Thermal correction to Energy 0.310404 Eh
Thermal correction to Enthalpy 0.311348 Eh
Thermal correction to Gibbs Free Energy 0.234791 Eh
Sum of electronic and zero-point Energies -2347.436740 Eh
Sum of electronic and thermal Energies -2347.415104 Eh
Sum of electronic and thermal Enthalpies -2347.414160 Eh
Sum of electronic and thermal Free Energies -2347.490717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2551 0.0039 -2.0414 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0124 -145.8989 -146.5699 0.1745 -15.7513 10.6719

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