GENERAL INFO

Title: 000273056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32N6P2S2
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: -2396.15738415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0780 0.3182 -0.4535 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4694 -174.0374 -181.5403 -12.4249 20.9201 11.1527

JOB |

Energies

Energy Value Units
SCF Done: -2396.15718834 Eh
Zero-point correction 0.470463 Eh
Thermal correction to Energy 0.500738 Eh
Thermal correction to Enthalpy 0.501682 Eh
Thermal correction to Gibbs Free Energy 0.404439 Eh
Sum of electronic and zero-point Energies -2395.686725 Eh
Sum of electronic and thermal Energies -2395.656450 Eh
Sum of electronic and thermal Enthalpies -2395.655506 Eh
Sum of electronic and thermal Free Energies -2395.752750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0565 0.2177 -0.5916 2.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4536 -166.5030 -188.4535 3.5146 24.5277 -0.7077

Report data Creative Commons License
This HTML file Creative Commons License