GENERAL INFO

Title: 000207863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -2035.97397277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8714 -3.3676 4.4061 6.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5079 -138.6433 -151.7460 11.3368 -11.3471 1.2812

JOB |

Energies

Energy Value Units
SCF Done: -2035.97387471 Eh
Zero-point correction 0.310973 Eh
Thermal correction to Energy 0.337346 Eh
Thermal correction to Enthalpy 0.338290 Eh
Thermal correction to Gibbs Free Energy 0.250223 Eh
Sum of electronic and zero-point Energies -2035.662901 Eh
Sum of electronic and thermal Energies -2035.636529 Eh
Sum of electronic and thermal Enthalpies -2035.635585 Eh
Sum of electronic and thermal Free Energies -2035.723651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9027 -3.0719 4.5985 6.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6047 -134.9149 -153.1710 10.6729 -11.5960 0.0124

Report data Creative Commons License
This HTML file Creative Commons License