GENERAL INFO

Title: 000174029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 6 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: -1059.80827716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5748 0.2307 0.8746 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3064 -71.6830 -85.6897 -8.6635 -14.7143 5.2014

JOB |

Energies

Energy Value Units
SCF Done: -1059.80823949 Eh
Zero-point correction 0.124202 Eh
Thermal correction to Energy 0.138425 Eh
Thermal correction to Enthalpy 0.139369 Eh
Thermal correction to Gibbs Free Energy 0.081041 Eh
Sum of electronic and zero-point Energies -1059.684038 Eh
Sum of electronic and thermal Energies -1059.669815 Eh
Sum of electronic and thermal Enthalpies -1059.668870 Eh
Sum of electronic and thermal Free Energies -1059.727198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5583 0.4995 -0.8071 2.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9523 -75.9037 -84.4679 3.6254 17.1709 2.9440

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