GENERAL INFO

Title: 000102420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 3 O 2 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: -1563.58248029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7996 -1.0564 3.3994 6.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8055 -126.0836 -142.3328 -3.3218 -1.8801 2.4179

JOB |

Energies

Energy Value Units
SCF Done: -1563.58231849 Eh
Zero-point correction 0.383040 Eh
Thermal correction to Energy 0.406014 Eh
Thermal correction to Enthalpy 0.406958 Eh
Thermal correction to Gibbs Free Energy 0.331427 Eh
Sum of electronic and zero-point Energies -1563.199279 Eh
Sum of electronic and thermal Energies -1563.176305 Eh
Sum of electronic and thermal Enthalpies -1563.175361 Eh
Sum of electronic and thermal Free Energies -1563.250892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6739 -0.6913 -3.6941 6.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9573 -125.7151 -141.6171 2.8721 -1.4372 -1.7674

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