GENERAL INFO

Title: 000193436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 5 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: -1138.03519352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3643 1.7338 4.2686 6.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9765 -91.1222 -103.1776 -5.8722 15.1158 -2.3288

JOB |

Energies

Energy Value Units
SCF Done: -1138.03522559 Eh
Zero-point correction 0.165896 Eh
Thermal correction to Energy 0.181589 Eh
Thermal correction to Enthalpy 0.182533 Eh
Thermal correction to Gibbs Free Energy 0.120190 Eh
Sum of electronic and zero-point Energies -1137.869330 Eh
Sum of electronic and thermal Energies -1137.853637 Eh
Sum of electronic and thermal Enthalpies -1137.852692 Eh
Sum of electronic and thermal Free Energies -1137.915036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4659 0.3236 4.4961 6.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7224 -92.2961 -101.8661 -10.5112 -10.1592 -2.5433

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