GENERAL INFO

Title: 000207875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 1 N 1 O 5 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: -2573.85356490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2712 1.1382 -4.4668 6.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6535 -161.3295 -183.2221 -0.9436 19.7967 -4.3203

JOB |

Energies

Energy Value Units
SCF Done: -2573.85357970 Eh
Zero-point correction 0.357385 Eh
Thermal correction to Energy 0.387996 Eh
Thermal correction to Enthalpy 0.388940 Eh
Thermal correction to Gibbs Free Energy 0.289510 Eh
Sum of electronic and zero-point Energies -2573.496195 Eh
Sum of electronic and thermal Energies -2573.465584 Eh
Sum of electronic and thermal Enthalpies -2573.464640 Eh
Sum of electronic and thermal Free Energies -2573.564070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0348 2.2886 4.2411 6.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4490 -160.7589 -185.2325 3.8383 20.4384 -1.2565

Report data Creative Commons License
This HTML file Creative Commons License