GENERAL INFO

Title: 000198503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 3 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: -2471.87514275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1778 -0.6863 -4.1275 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5973 -161.7334 -170.7924 13.5306 -13.2494 0.4063

JOB |

Energies

Energy Value Units
SCF Done: -2471.87510196 Eh
Zero-point correction 0.382446 Eh
Thermal correction to Energy 0.413354 Eh
Thermal correction to Enthalpy 0.414298 Eh
Thermal correction to Gibbs Free Energy 0.316771 Eh
Sum of electronic and zero-point Energies -2471.492656 Eh
Sum of electronic and thermal Energies -2471.461748 Eh
Sum of electronic and thermal Enthalpies -2471.460804 Eh
Sum of electronic and thermal Free Energies -2471.558331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9202 2.3956 3.0776 4.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3310 -163.7825 -166.0200 -19.0443 -0.1335 -0.6521

Report data Creative Commons License
This HTML file Creative Commons License