GENERAL INFO

Title: 000096909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 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: -1333.60132168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 -0.7978 2.0459 2.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5292 -106.9916 -118.9539 -2.4067 0.5380 8.2596

JOB |

Energies

Energy Value Units
SCF Done: -1333.60131692 Eh
Zero-point correction 0.294433 Eh
Thermal correction to Energy 0.314631 Eh
Thermal correction to Enthalpy 0.315575 Eh
Thermal correction to Gibbs Free Energy 0.243218 Eh
Sum of electronic and zero-point Energies -1333.306884 Eh
Sum of electronic and thermal Energies -1333.286686 Eh
Sum of electronic and thermal Enthalpies -1333.285742 Eh
Sum of electronic and thermal Free Energies -1333.358099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4944 1.0646 1.8889 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1290 -110.1450 -115.6039 -1.3763 1.2946 -9.2795

Report data Creative Commons License
This HTML file Creative Commons License