GENERAL INFO

Title: 000288397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4S
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: -1061.63993082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2278 2.8052 0.0189 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2843 -76.7028 -94.7519 1.8022 0.1705 0.0580

JOB |

Energies

Energy Value Units
SCF Done: -1061.63991415 Eh
Zero-point correction 0.141124 Eh
Thermal correction to Energy 0.152787 Eh
Thermal correction to Enthalpy 0.153731 Eh
Thermal correction to Gibbs Free Energy 0.102830 Eh
Sum of electronic and zero-point Energies -1061.498790 Eh
Sum of electronic and thermal Energies -1061.487127 Eh
Sum of electronic and thermal Enthalpies -1061.486183 Eh
Sum of electronic and thermal Free Energies -1061.537084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2747 2.7843 -0.0066 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5266 -76.4235 -94.7514 -0.1601 0.0130 0.0127

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