GENERAL INFO

Title: 000031070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -1527.12753182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 1.0899 -5.6929 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1656 -125.2148 -131.0973 -1.7309 -4.9084 -1.0794

JOB |

Energies

Energy Value Units
SCF Done: -1527.12753814 Eh
Zero-point correction 0.331130 Eh
Thermal correction to Energy 0.354145 Eh
Thermal correction to Enthalpy 0.355089 Eh
Thermal correction to Gibbs Free Energy 0.276934 Eh
Sum of electronic and zero-point Energies -1526.796408 Eh
Sum of electronic and thermal Energies -1526.773393 Eh
Sum of electronic and thermal Enthalpies -1526.772449 Eh
Sum of electronic and thermal Free Energies -1526.850604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4245 0.3032 -5.7724 5.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6564 -126.0137 -129.3842 -2.8322 3.7089 2.7119

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