GENERAL INFO

Title: 000207989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 5 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: -1537.67555554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7844 0.8920 3.3093 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8131 -136.5971 -111.5430 3.8778 4.4003 6.2128

JOB |

Energies

Energy Value Units
SCF Done: -1537.67554397 Eh
Zero-point correction 0.241099 Eh
Thermal correction to Energy 0.261612 Eh
Thermal correction to Enthalpy 0.262556 Eh
Thermal correction to Gibbs Free Energy 0.186668 Eh
Sum of electronic and zero-point Energies -1537.434445 Eh
Sum of electronic and thermal Energies -1537.413932 Eh
Sum of electronic and thermal Enthalpies -1537.412987 Eh
Sum of electronic and thermal Free Energies -1537.488876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9343 0.8632 3.1851 4.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6266 -135.4545 -111.6185 4.9370 1.9399 7.7440

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