GENERAL INFO

Title: 000116071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 N 2 O 3 P 1 S 1
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: -1547.91972885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1320 -1.8892 1.5992 3.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9887 -134.9648 -136.3818 -16.2096 7.7063 -5.4490

JOB |

Energies

Energy Value Units
SCF Done: -1547.91962624 Eh
Zero-point correction 0.409043 Eh
Thermal correction to Energy 0.435271 Eh
Thermal correction to Enthalpy 0.436215 Eh
Thermal correction to Gibbs Free Energy 0.346771 Eh
Sum of electronic and zero-point Energies -1547.510583 Eh
Sum of electronic and thermal Energies -1547.484355 Eh
Sum of electronic and thermal Enthalpies -1547.483411 Eh
Sum of electronic and thermal Free Energies -1547.572855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1590 2.2935 -0.8653 3.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6007 -130.8383 -140.0162 -12.9187 9.7801 -3.5547

Report data Creative Commons License
This HTML file Creative Commons License