GENERAL INFO

Title: 000091687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58973
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: -2383.29614666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7505 -1.8692 -0.1639 5.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5009 -176.7935 -132.6999 12.7549 -0.2624 -3.8675

JOB |

Energies

Energy Value Units
SCF Done: -2383.29604899 Eh
Zero-point correction 0.301947 Eh
Thermal correction to Energy 0.327235 Eh
Thermal correction to Enthalpy 0.328179 Eh
Thermal correction to Gibbs Free Energy 0.242277 Eh
Sum of electronic and zero-point Energies -2382.994102 Eh
Sum of electronic and thermal Energies -2382.968814 Eh
Sum of electronic and thermal Enthalpies -2382.967870 Eh
Sum of electronic and thermal Free Energies -2383.053772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9876 1.0985 0.1156 5.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5138 -172.5330 -133.0296 -13.9556 0.0440 -5.1203

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