GENERAL INFO

Title: 000064318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1660.94640056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2531 2.2588 -2.1355 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2085 -151.1330 -148.7069 5.3131 -10.4292 -6.1502

JOB |

Energies

Energy Value Units
SCF Done: -1660.94627119 Eh
Zero-point correction 0.407761 Eh
Thermal correction to Energy 0.431105 Eh
Thermal correction to Enthalpy 0.432050 Eh
Thermal correction to Gibbs Free Energy 0.355777 Eh
Sum of electronic and zero-point Energies -1660.538510 Eh
Sum of electronic and thermal Energies -1660.515166 Eh
Sum of electronic and thermal Enthalpies -1660.514222 Eh
Sum of electronic and thermal Free Energies -1660.590494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 -0.5311 -3.0360 3.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7990 -155.8614 -143.4406 -2.9281 9.8107 0.3931

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