GENERAL INFO

Title: 000123163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 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: -1597.65186214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4902 0.6637 0.5747 7.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0401 -108.3831 -134.6637 -3.0436 -0.4320 0.2920

JOB |

Energies

Energy Value Units
SCF Done: -1597.65182513 Eh
Zero-point correction 0.262576 Eh
Thermal correction to Energy 0.284617 Eh
Thermal correction to Enthalpy 0.285561 Eh
Thermal correction to Gibbs Free Energy 0.206521 Eh
Sum of electronic and zero-point Energies -1597.389249 Eh
Sum of electronic and thermal Energies -1597.367208 Eh
Sum of electronic and thermal Enthalpies -1597.366264 Eh
Sum of electronic and thermal Free Energies -1597.445304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4625 0.8208 -0.7188 7.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8313 -108.5854 -134.5456 4.3304 -0.1424 -0.3097

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