GENERAL INFO

Title: 000198313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120419
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: -1618.25601135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1713 1.9865 0.4750 3.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3669 -120.3830 -143.0410 11.9215 -0.9460 -1.2128

JOB |

Energies

Energy Value Units
SCF Done: -1618.25598115 Eh
Zero-point correction 0.323691 Eh
Thermal correction to Energy 0.348112 Eh
Thermal correction to Enthalpy 0.349056 Eh
Thermal correction to Gibbs Free Energy 0.266859 Eh
Sum of electronic and zero-point Energies -1617.932290 Eh
Sum of electronic and thermal Energies -1617.907869 Eh
Sum of electronic and thermal Enthalpies -1617.906925 Eh
Sum of electronic and thermal Free Energies -1617.989122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9865 2.2569 -0.4612 3.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8809 -122.4785 -143.0979 -11.0950 -0.0014 -0.4203

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