GENERAL INFO

Title: 000245678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO4S
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: -1022.44749510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1721 4.5192 -0.5451 7.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5998 -80.0979 -88.7824 -0.0250 1.8251 -4.7131

JOB |

Energies

Energy Value Units
SCF Done: -1022.44748121 Eh
Zero-point correction 0.112717 Eh
Thermal correction to Energy 0.124349 Eh
Thermal correction to Enthalpy 0.125293 Eh
Thermal correction to Gibbs Free Energy 0.074674 Eh
Sum of electronic and zero-point Energies -1022.334764 Eh
Sum of electronic and thermal Energies -1022.323132 Eh
Sum of electronic and thermal Enthalpies -1022.322188 Eh
Sum of electronic and thermal Free Energies -1022.372807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7235 -5.0790 -0.5096 7.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3725 -80.7172 -88.6016 0.8988 -2.0375 4.7194

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