GENERAL INFO

Title: 000198545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 1 O 6 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: -1754.99209149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6312 3.3279 0.3407 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9888 -137.7321 -159.0612 15.3791 10.7912 -9.2687

JOB |

Energies

Energy Value Units
SCF Done: -1754.99195966 Eh
Zero-point correction 0.388371 Eh
Thermal correction to Energy 0.417447 Eh
Thermal correction to Enthalpy 0.418391 Eh
Thermal correction to Gibbs Free Energy 0.323166 Eh
Sum of electronic and zero-point Energies -1754.603589 Eh
Sum of electronic and thermal Energies -1754.574512 Eh
Sum of electronic and thermal Enthalpies -1754.573568 Eh
Sum of electronic and thermal Free Energies -1754.668794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8719 3.5165 0.8518 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8540 -139.6407 -161.8486 10.9778 8.7961 -7.8698

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