GENERAL INFO

Title: 000188057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -1725.76520158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0854 1.1880 1.6643 2.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6004 -153.1312 -170.1486 -4.0895 -2.3247 -4.4292

JOB |

Energies

Energy Value Units
SCF Done: -1725.76519363 Eh
Zero-point correction 0.521334 Eh
Thermal correction to Energy 0.549864 Eh
Thermal correction to Enthalpy 0.550808 Eh
Thermal correction to Gibbs Free Energy 0.458138 Eh
Sum of electronic and zero-point Energies -1725.243859 Eh
Sum of electronic and thermal Energies -1725.215330 Eh
Sum of electronic and thermal Enthalpies -1725.214386 Eh
Sum of electronic and thermal Free Energies -1725.307056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9909 -0.1291 2.0880 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1140 -155.1980 -168.7447 -1.1252 4.7074 -6.6298

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