GENERAL INFO

Title: 000211359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N2O5PS
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: -1887.29617269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1504 3.9347 -0.8078 4.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6509 -152.3808 -181.0164 13.9086 4.6750 1.3627

JOB |

Energies

Energy Value Units
SCF Done: -1887.29608455 Eh
Zero-point correction 0.423246 Eh
Thermal correction to Energy 0.453175 Eh
Thermal correction to Enthalpy 0.454119 Eh
Thermal correction to Gibbs Free Energy 0.355291 Eh
Sum of electronic and zero-point Energies -1886.872838 Eh
Sum of electronic and thermal Energies -1886.842910 Eh
Sum of electronic and thermal Enthalpies -1886.841966 Eh
Sum of electronic and thermal Free Energies -1886.940794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2045 3.9899 -0.4481 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3818 -152.7539 -180.3509 14.5604 6.7487 4.0146

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