GENERAL INFO

Title: 000223582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO3S
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: -947.397289869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1446 -4.1591 0.0805 5.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2001 -75.9043 -77.0067 -4.0325 -0.0216 -0.1223

JOB |

Energies

Energy Value Units
SCF Done: -947.397294187 Eh
Zero-point correction 0.108166 Eh
Thermal correction to Energy 0.118787 Eh
Thermal correction to Enthalpy 0.119732 Eh
Thermal correction to Gibbs Free Energy 0.070234 Eh
Sum of electronic and zero-point Energies -947.289128 Eh
Sum of electronic and thermal Energies -947.278507 Eh
Sum of electronic and thermal Enthalpies -947.277563 Eh
Sum of electronic and thermal Free Energies -947.327061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2191 4.1025 0.0083 5.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6975 -75.5970 -77.0097 -5.3335 0.0322 0.0130

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