GENERAL INFO

Title: 000055138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 1 O 3 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: -2383.30202818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5512 -2.0183 -1.0501 5.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7957 -146.0253 -156.6775 -7.5337 18.7117 -3.3119

JOB |

Energies

Energy Value Units
SCF Done: -2383.30199337 Eh
Zero-point correction 0.303021 Eh
Thermal correction to Energy 0.328932 Eh
Thermal correction to Enthalpy 0.329876 Eh
Thermal correction to Gibbs Free Energy 0.241767 Eh
Sum of electronic and zero-point Energies -2382.998972 Eh
Sum of electronic and thermal Energies -2382.973062 Eh
Sum of electronic and thermal Enthalpies -2382.972117 Eh
Sum of electronic and thermal Free Energies -2383.060226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8725 -1.3259 0.6246 5.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8792 -148.5759 -153.5545 6.5178 19.8077 1.2295

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