GENERAL INFO

Title: 000215555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24NO4PS
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: -1527.37753085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4560 -3.0554 -1.5169 5.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9553 -121.3314 -127.3124 8.8025 7.8228 0.3076

JOB |

Energies

Energy Value Units
SCF Done: -1527.37750041 Eh
Zero-point correction 0.348147 Eh
Thermal correction to Energy 0.372747 Eh
Thermal correction to Enthalpy 0.373691 Eh
Thermal correction to Gibbs Free Energy 0.288705 Eh
Sum of electronic and zero-point Energies -1527.029354 Eh
Sum of electronic and thermal Energies -1527.004754 Eh
Sum of electronic and thermal Enthalpies -1527.003810 Eh
Sum of electronic and thermal Free Energies -1527.088795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0639 1.6587 1.7569 5.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5673 -117.5736 -127.5083 -2.2536 -5.9624 2.2492

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