GENERAL INFO

Title: 000014210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 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: -1291.85715298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5198 -1.5078 0.6582 3.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5316 -75.1078 -94.4993 7.4985 14.5927 -2.6575

JOB |

Energies

Energy Value Units
SCF Done: -1291.85710359 Eh
Zero-point correction 0.180122 Eh
Thermal correction to Energy 0.196741 Eh
Thermal correction to Enthalpy 0.197686 Eh
Thermal correction to Gibbs Free Energy 0.134057 Eh
Sum of electronic and zero-point Energies -1291.676982 Eh
Sum of electronic and thermal Energies -1291.660362 Eh
Sum of electronic and thermal Enthalpies -1291.659418 Eh
Sum of electronic and thermal Free Energies -1291.723047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5225 1.3503 0.9309 3.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6432 -78.7805 -92.7451 11.6475 -10.9554 7.7924

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