GENERAL INFO

Title: 000178604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 2 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1473.76063189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3913 1.0437 1.9585 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9778 -124.5658 -142.9113 0.2766 -1.6197 1.6656

JOB |

Energies

Energy Value Units
SCF Done: -1473.76035035 Eh
Zero-point correction 0.418122 Eh
Thermal correction to Energy 0.440026 Eh
Thermal correction to Enthalpy 0.440971 Eh
Thermal correction to Gibbs Free Energy 0.367259 Eh
Sum of electronic and zero-point Energies -1473.342228 Eh
Sum of electronic and thermal Energies -1473.320324 Eh
Sum of electronic and thermal Enthalpies -1473.319380 Eh
Sum of electronic and thermal Free Energies -1473.393092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2568 1.4214 -1.8037 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9962 -124.4514 -142.9829 -0.6183 -2.1091 0.5866

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