GENERAL INFO

Title: 000127252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 N 1 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1759.86995154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1270 10.9302 6.5863 12.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8975 -98.8427 -153.2818 6.8530 15.5480 9.1240

JOB |

Energies

Energy Value Units
SCF Done: -1759.86994807 Eh
Zero-point correction 0.476813 Eh
Thermal correction to Energy 0.507258 Eh
Thermal correction to Enthalpy 0.508202 Eh
Thermal correction to Gibbs Free Energy 0.412026 Eh
Sum of electronic and zero-point Energies -1759.393135 Eh
Sum of electronic and thermal Energies -1759.362690 Eh
Sum of electronic and thermal Enthalpies -1759.361746 Eh
Sum of electronic and thermal Free Energies -1759.457922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4938 10.1013 -6.6856 12.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3648 -106.0006 -153.7189 -9.7460 14.3802 -3.3081

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