GENERAL INFO

Title: 000129828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -2504.73375385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9791 -2.2980 4.8114 6.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3677 -167.7309 -170.0162 5.5277 4.1864 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -2504.73367876 Eh
Zero-point correction 0.400403 Eh
Thermal correction to Energy 0.426872 Eh
Thermal correction to Enthalpy 0.427816 Eh
Thermal correction to Gibbs Free Energy 0.339724 Eh
Sum of electronic and zero-point Energies -2504.333276 Eh
Sum of electronic and thermal Energies -2504.306807 Eh
Sum of electronic and thermal Enthalpies -2504.305862 Eh
Sum of electronic and thermal Free Energies -2504.393955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5523 1.5934 -5.3142 6.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9061 -167.6741 -169.4831 -6.5562 -2.2703 -0.1419

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