GENERAL INFO

Title: 000210586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22NO4PS
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: -1602.29398159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2207 -4.0564 -0.1764 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5745 -124.8045 -143.8952 11.7137 2.0462 -0.4294

JOB |

Energies

Energy Value Units
SCF Done: -1602.29395026 Eh
Zero-point correction 0.337503 Eh
Thermal correction to Energy 0.361165 Eh
Thermal correction to Enthalpy 0.362109 Eh
Thermal correction to Gibbs Free Energy 0.281385 Eh
Sum of electronic and zero-point Energies -1601.956447 Eh
Sum of electronic and thermal Energies -1601.932785 Eh
Sum of electronic and thermal Enthalpies -1601.931841 Eh
Sum of electronic and thermal Free Energies -1602.012565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -4.0661 -0.0010 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0184 -123.4190 -143.8944 13.9613 0.4386 -1.4393

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