GENERAL INFO

Title: 000238939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NO4S
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: -1098.67377063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9712 -0.2405 0.0016 2.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4378 -85.7817 -93.2132 -19.0354 0.0069 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1098.67376187 Eh
Zero-point correction 0.126703 Eh
Thermal correction to Energy 0.139078 Eh
Thermal correction to Enthalpy 0.140023 Eh
Thermal correction to Gibbs Free Energy 0.086845 Eh
Sum of electronic and zero-point Energies -1098.547059 Eh
Sum of electronic and thermal Energies -1098.534683 Eh
Sum of electronic and thermal Enthalpies -1098.533739 Eh
Sum of electronic and thermal Free Energies -1098.586917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9755 0.1813 0.0016 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1673 -85.0652 -93.2131 -18.6816 -0.0072 -0.0016

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