GENERAL INFO

Title: 000135153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 3 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: -1464.65805975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4136 -3.3900 -2.6185 4.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5310 -110.0318 -114.9128 -5.6672 -2.8964 -4.8448

JOB |

Energies

Energy Value Units
SCF Done: -1464.65805598 Eh
Zero-point correction 0.263717 Eh
Thermal correction to Energy 0.284196 Eh
Thermal correction to Enthalpy 0.285140 Eh
Thermal correction to Gibbs Free Energy 0.212511 Eh
Sum of electronic and zero-point Energies -1464.394339 Eh
Sum of electronic and thermal Energies -1464.373860 Eh
Sum of electronic and thermal Enthalpies -1464.372916 Eh
Sum of electronic and thermal Free Energies -1464.445545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 3.8596 1.9035 4.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6363 -109.6418 -112.0365 5.1096 1.3467 -3.8728

Report data Creative Commons License
This HTML file Creative Commons License