GENERAL INFO

Title: 000089130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 5 P 2 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: -2019.16758920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4008 0.7722 1.7254 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4635 -137.0224 -153.0502 1.4189 -10.5116 -1.9469

JOB |

Energies

Energy Value Units
SCF Done: -2019.16753743 Eh
Zero-point correction 0.352789 Eh
Thermal correction to Energy 0.379940 Eh
Thermal correction to Enthalpy 0.380884 Eh
Thermal correction to Gibbs Free Energy 0.292190 Eh
Sum of electronic and zero-point Energies -2018.814749 Eh
Sum of electronic and thermal Energies -2018.787598 Eh
Sum of electronic and thermal Enthalpies -2018.786654 Eh
Sum of electronic and thermal Free Energies -2018.875348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5389 -1.1288 1.3765 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4782 -137.2214 -157.3118 -0.3323 3.4950 -1.1879

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