GENERAL INFO

Title: 000178599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1355.95231584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6981 -0.8303 -3.0440 3.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9084 -105.5316 -121.5065 0.8578 -4.8360 -4.7411

JOB |

Energies

Energy Value Units
SCF Done: -1355.95228763 Eh
Zero-point correction 0.333984 Eh
Thermal correction to Energy 0.352808 Eh
Thermal correction to Enthalpy 0.353752 Eh
Thermal correction to Gibbs Free Energy 0.286593 Eh
Sum of electronic and zero-point Energies -1355.618304 Eh
Sum of electronic and thermal Energies -1355.599480 Eh
Sum of electronic and thermal Enthalpies -1355.598536 Eh
Sum of electronic and thermal Free Energies -1355.665695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9768 -0.4719 -2.9500 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8769 -107.2083 -119.8754 -0.2122 -7.1421 -3.7724

Report data Creative Commons License
This HTML file Creative Commons License