GENERAL INFO

Title: 000019712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 4 P 1 S 3
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: -2127.08344012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 -0.5123 -0.0954 0.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2328 -97.9472 -126.4472 -21.0310 10.6356 -3.2603

JOB |

Energies

Energy Value Units
SCF Done: -2127.08341070 Eh
Zero-point correction 0.211624 Eh
Thermal correction to Energy 0.232867 Eh
Thermal correction to Enthalpy 0.233811 Eh
Thermal correction to Gibbs Free Energy 0.156699 Eh
Sum of electronic and zero-point Energies -2126.871787 Eh
Sum of electronic and thermal Energies -2126.850544 Eh
Sum of electronic and thermal Enthalpies -2126.849599 Eh
Sum of electronic and thermal Free Energies -2126.926712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2827 0.4673 0.1270 0.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4385 -110.4044 -117.9479 -18.9245 -19.2810 10.3460

Report data Creative Commons License
This HTML file Creative Commons License