GENERAL INFO

Title: 000038835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1566.73074998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8045 -1.5110 -3.2934 3.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5413 -116.0855 -121.6400 -4.4804 0.1895 1.5511

JOB |

Energies

Energy Value Units
SCF Done: -1566.73069081 Eh
Zero-point correction 0.374887 Eh
Thermal correction to Energy 0.399412 Eh
Thermal correction to Enthalpy 0.400356 Eh
Thermal correction to Gibbs Free Energy 0.318564 Eh
Sum of electronic and zero-point Energies -1566.355804 Eh
Sum of electronic and thermal Energies -1566.331279 Eh
Sum of electronic and thermal Enthalpies -1566.330335 Eh
Sum of electronic and thermal Free Energies -1566.412127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9123 -1.9770 -1.7691 3.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2431 -115.4004 -123.2575 -7.0922 -1.2950 0.2615

Report data Creative Commons License
This HTML file Creative Commons License