GENERAL INFO

Title: 000189321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1453.37204199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5178 -1.0567 -1.3339 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2427 -126.0873 -116.9913 -2.1073 4.9893 1.2804

JOB |

Energies

Energy Value Units
SCF Done: -1453.37197151 Eh
Zero-point correction 0.362915 Eh
Thermal correction to Energy 0.386505 Eh
Thermal correction to Enthalpy 0.387449 Eh
Thermal correction to Gibbs Free Energy 0.307591 Eh
Sum of electronic and zero-point Energies -1453.009057 Eh
Sum of electronic and thermal Energies -1452.985466 Eh
Sum of electronic and thermal Enthalpies -1452.984522 Eh
Sum of electronic and thermal Free Energies -1453.064381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2263 1.6473 -0.9907 2.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0425 -113.3516 -127.5019 -6.8508 -2.4163 0.0481

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