GENERAL INFO

Title: 000095984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 2 O 1 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: -2118.96509315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1212 3.3136 -0.3545 5.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4421 -137.0619 -110.6318 -4.4935 -3.8501 -5.4274

JOB |

Energies

Energy Value Units
SCF Done: -2118.96511946 Eh
Zero-point correction 0.227554 Eh
Thermal correction to Energy 0.244543 Eh
Thermal correction to Enthalpy 0.245487 Eh
Thermal correction to Gibbs Free Energy 0.180254 Eh
Sum of electronic and zero-point Energies -2118.737566 Eh
Sum of electronic and thermal Energies -2118.720576 Eh
Sum of electronic and thermal Enthalpies -2118.719632 Eh
Sum of electronic and thermal Free Energies -2118.784866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1415 1.2155 -0.4139 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7729 -135.9830 -110.3229 7.0852 -1.3632 -5.7894

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