GENERAL INFO

Title: 000231350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30NO9PS2
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: -2532.64018448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2413 9.3527 2.0424 9.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9649 -194.5566 -200.3432 -32.1303 11.2677 8.4374

JOB |

Energies

Energy Value Units
SCF Done: -2532.64005348 Eh
Zero-point correction 0.464380 Eh
Thermal correction to Energy 0.501293 Eh
Thermal correction to Enthalpy 0.502237 Eh
Thermal correction to Gibbs Free Energy 0.387487 Eh
Sum of electronic and zero-point Energies -2532.175674 Eh
Sum of electronic and thermal Energies -2532.138761 Eh
Sum of electronic and thermal Enthalpies -2532.137816 Eh
Sum of electronic and thermal Free Energies -2532.252566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6263 9.0996 0.8563 9.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2166 -194.4129 -205.5646 25.0063 19.8436 -6.3639

Report data Creative Commons License
This HTML file Creative Commons License