GENERAL INFO

Title: 000178033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 1 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: -1378.25050908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2918 -0.7027 -1.0169 1.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2789 -109.4910 -120.7730 -3.1610 -0.4752 3.5341

JOB |

Energies

Energy Value Units
SCF Done: -1378.25037016 Eh
Zero-point correction 0.360464 Eh
Thermal correction to Energy 0.383572 Eh
Thermal correction to Enthalpy 0.384516 Eh
Thermal correction to Gibbs Free Energy 0.305004 Eh
Sum of electronic and zero-point Energies -1377.889907 Eh
Sum of electronic and thermal Energies -1377.866799 Eh
Sum of electronic and thermal Enthalpies -1377.865854 Eh
Sum of electronic and thermal Free Energies -1377.945366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0838 -1.2668 0.0132 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2511 -114.8448 -116.8833 -1.5833 2.4847 -6.3542

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