GENERAL INFO

Title: 000163136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 3 O 1 P 1 S 2
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: -1961.48192484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2541 -4.8952 -5.0487 7.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6942 -153.3068 -161.4527 6.8411 -1.8592 -9.6470

JOB |

Energies

Energy Value Units
SCF Done: -1961.48198154 Eh
Zero-point correction 0.371755 Eh
Thermal correction to Energy 0.396255 Eh
Thermal correction to Enthalpy 0.397200 Eh
Thermal correction to Gibbs Free Energy 0.318080 Eh
Sum of electronic and zero-point Energies -1961.110227 Eh
Sum of electronic and thermal Energies -1961.085726 Eh
Sum of electronic and thermal Enthalpies -1961.084782 Eh
Sum of electronic and thermal Free Energies -1961.163902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7557 5.8578 -4.4311 7.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6458 -156.5083 -160.3958 2.2178 4.0345 7.0499

Report data Creative Commons License
This HTML file Creative Commons License