GENERAL INFO

Title: 000114638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1440.64134656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2705 2.7887 3.2694 6.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1784 -101.1279 -96.5281 6.3596 9.0146 -4.0023

JOB |

Energies

Energy Value Units
SCF Done: -1440.64128495 Eh
Zero-point correction 0.149953 Eh
Thermal correction to Energy 0.166472 Eh
Thermal correction to Enthalpy 0.167416 Eh
Thermal correction to Gibbs Free Energy 0.102873 Eh
Sum of electronic and zero-point Energies -1440.491332 Eh
Sum of electronic and thermal Energies -1440.474813 Eh
Sum of electronic and thermal Enthalpies -1440.473869 Eh
Sum of electronic and thermal Free Energies -1440.538412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2891 3.2520 -2.7701 6.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3533 -99.6340 -97.9999 11.0431 -1.2840 2.9505

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