GENERAL INFO

Title: 000198112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1618.27976358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3958 -1.0059 1.3276 2.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6316 -117.4331 -141.2205 8.1321 0.8450 -4.7716

JOB |

Energies

Energy Value Units
SCF Done: -1618.27946626 Eh
Zero-point correction 0.322668 Eh
Thermal correction to Energy 0.346512 Eh
Thermal correction to Enthalpy 0.347456 Eh
Thermal correction to Gibbs Free Energy 0.266062 Eh
Sum of electronic and zero-point Energies -1617.956798 Eh
Sum of electronic and thermal Energies -1617.932954 Eh
Sum of electronic and thermal Enthalpies -1617.932010 Eh
Sum of electronic and thermal Free Energies -1618.013404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2365 -1.6494 -0.8837 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9521 -118.9586 -142.3075 -7.0147 0.6663 0.7879

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