GENERAL INFO

Title: 000198113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 4 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: -1579.02201237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4926 -1.5036 -0.6788 2.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9813 -111.9116 -136.0615 -8.8704 -0.4070 -0.1546

JOB |

Energies

Energy Value Units
SCF Done: -1579.02193541 Eh
Zero-point correction 0.295891 Eh
Thermal correction to Energy 0.318940 Eh
Thermal correction to Enthalpy 0.319884 Eh
Thermal correction to Gibbs Free Energy 0.240753 Eh
Sum of electronic and zero-point Energies -1578.726044 Eh
Sum of electronic and thermal Energies -1578.702995 Eh
Sum of electronic and thermal Enthalpies -1578.702051 Eh
Sum of electronic and thermal Free Energies -1578.781183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4090 -1.6162 -0.7202 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6790 -112.2777 -135.9865 -8.0457 1.0620 -1.1627

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