GENERAL INFO

Title: 000170561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102341
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: -1137.96550564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7884 4.6773 -4.7869 6.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0171 -103.8762 -95.9726 -7.9121 -10.1753 -4.3773

JOB |

Energies

Energy Value Units
SCF Done: -1137.96546543 Eh
Zero-point correction 0.166470 Eh
Thermal correction to Energy 0.181298 Eh
Thermal correction to Enthalpy 0.182242 Eh
Thermal correction to Gibbs Free Energy 0.122731 Eh
Sum of electronic and zero-point Energies -1137.798996 Eh
Sum of electronic and thermal Energies -1137.784167 Eh
Sum of electronic and thermal Enthalpies -1137.783223 Eh
Sum of electronic and thermal Free Energies -1137.842735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4200 4.3560 5.1960 6.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8060 -102.7877 -94.9456 9.8389 -7.6343 3.5886

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