GENERAL INFO

Title: 000120946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -1476.62342816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4107 2.1951 1.1033 2.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4322 -119.8294 -127.5126 -16.2521 -8.7810 -7.4240

JOB |

Energies

Energy Value Units
SCF Done: -1476.62331237 Eh
Zero-point correction 0.404045 Eh
Thermal correction to Energy 0.429356 Eh
Thermal correction to Enthalpy 0.430301 Eh
Thermal correction to Gibbs Free Energy 0.342116 Eh
Sum of electronic and zero-point Energies -1476.219268 Eh
Sum of electronic and thermal Energies -1476.193956 Eh
Sum of electronic and thermal Enthalpies -1476.193012 Eh
Sum of electronic and thermal Free Energies -1476.281197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 1.3819 2.0583 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7123 -117.2926 -133.0631 -10.3765 -15.0393 -2.2508

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