GENERAL INFO

Title: 000088197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 4 P 1 S 3
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: -2258.44377045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9638 3.3929 1.5571 4.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2096 -124.6250 -144.9785 7.9295 -6.6443 3.7703

JOB |

Energies

Energy Value Units
SCF Done: -2258.44372384 Eh
Zero-point correction 0.238843 Eh
Thermal correction to Energy 0.261984 Eh
Thermal correction to Enthalpy 0.262928 Eh
Thermal correction to Gibbs Free Energy 0.182480 Eh
Sum of electronic and zero-point Energies -2258.204881 Eh
Sum of electronic and thermal Energies -2258.181740 Eh
Sum of electronic and thermal Enthalpies -2258.180795 Eh
Sum of electronic and thermal Free Energies -2258.261243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3650 -3.7916 -1.6617 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6480 -122.1100 -143.2695 -8.4009 6.9275 3.7599

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