GENERAL INFO

Title: 000268679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4S
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: -1023.73007136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1569 1.4457 -0.0006 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7051 -84.3050 -80.7943 21.8443 -0.0029 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1023.73008990 Eh
Zero-point correction 0.134898 Eh
Thermal correction to Energy 0.148228 Eh
Thermal correction to Enthalpy 0.149172 Eh
Thermal correction to Gibbs Free Energy 0.093752 Eh
Sum of electronic and zero-point Energies -1023.595192 Eh
Sum of electronic and thermal Energies -1023.581862 Eh
Sum of electronic and thermal Enthalpies -1023.580918 Eh
Sum of electronic and thermal Free Energies -1023.636338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0813 -1.5523 0.0006 2.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7203 -86.9379 -80.7946 -22.0752 0.0037 0.0031

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