GENERAL INFO

Title: 000198544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 1 O 5 P 1 S 2
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: -2077.83236907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2886 3.2921 3.5909 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0804 -156.3817 -145.7046 -6.1535 3.2162 0.8414

JOB |

Energies

Energy Value Units
SCF Done: -2077.83219040 Eh
Zero-point correction 0.386599 Eh
Thermal correction to Energy 0.416131 Eh
Thermal correction to Enthalpy 0.417075 Eh
Thermal correction to Gibbs Free Energy 0.322888 Eh
Sum of electronic and zero-point Energies -2077.445591 Eh
Sum of electronic and thermal Energies -2077.416060 Eh
Sum of electronic and thermal Enthalpies -2077.415115 Eh
Sum of electronic and thermal Free Energies -2077.509302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1483 3.5214 -3.1799 4.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1499 -154.4840 -147.7081 1.2793 8.3484 -1.3923

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