GENERAL INFO

Title: 000127251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1759.46482978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8607 13.1949 -4.3932 16.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2237 -139.5741 -162.4568 42.3129 -17.0864 5.4705

JOB |

Energies

Energy Value Units
SCF Done: -1759.46472220 Eh
Zero-point correction 0.464525 Eh
Thermal correction to Energy 0.493583 Eh
Thermal correction to Enthalpy 0.494527 Eh
Thermal correction to Gibbs Free Energy 0.401538 Eh
Sum of electronic and zero-point Energies -1759.000197 Eh
Sum of electronic and thermal Energies -1758.971139 Eh
Sum of electronic and thermal Enthalpies -1758.970195 Eh
Sum of electronic and thermal Free Energies -1759.063184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6975 12.4588 -4.7609 16.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4194 -136.7296 -161.6058 34.9725 -16.3965 2.4830

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