GENERAL INFO

Title: 000269107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29N2O2PS
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: -1548.87108126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4029 -3.8590 2.3599 5.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5196 -141.6722 -142.4189 11.1168 -11.1269 10.0563

JOB |

Energies

Energy Value Units
SCF Done: -1548.87078797 Eh
Zero-point correction 0.418126 Eh
Thermal correction to Energy 0.441781 Eh
Thermal correction to Enthalpy 0.442725 Eh
Thermal correction to Gibbs Free Energy 0.364460 Eh
Sum of electronic and zero-point Energies -1548.452661 Eh
Sum of electronic and thermal Energies -1548.429007 Eh
Sum of electronic and thermal Enthalpies -1548.428063 Eh
Sum of electronic and thermal Free Energies -1548.506328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0926 3.0385 -2.4634 5.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7132 -135.8410 -140.9019 -8.1649 11.7133 5.7543

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