GENERAL INFO

Title: 000203307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 6 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: -1657.86677739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3647 3.8365 -3.8179 7.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5950 -121.4774 -140.1366 -24.3421 -8.9173 -6.7524

JOB |

Energies

Energy Value Units
SCF Done: -1657.86674732 Eh
Zero-point correction 0.296730 Eh
Thermal correction to Energy 0.320720 Eh
Thermal correction to Enthalpy 0.321665 Eh
Thermal correction to Gibbs Free Energy 0.240319 Eh
Sum of electronic and zero-point Energies -1657.570017 Eh
Sum of electronic and thermal Energies -1657.546027 Eh
Sum of electronic and thermal Enthalpies -1657.545083 Eh
Sum of electronic and thermal Free Energies -1657.626428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7695 4.1843 -4.2210 7.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6824 -125.5967 -140.6251 -27.4465 -6.3588 -3.7131

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