GENERAL INFO

Title: 000290037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO4S
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: -1099.73514330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8858 1.4862 3.6451 4.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5949 -85.8631 -98.2502 11.1568 14.7695 -3.2790

JOB |

Energies

Energy Value Units
SCF Done: -1099.73513902 Eh
Zero-point correction 0.146762 Eh
Thermal correction to Energy 0.160200 Eh
Thermal correction to Enthalpy 0.161145 Eh
Thermal correction to Gibbs Free Energy 0.104515 Eh
Sum of electronic and zero-point Energies -1099.588377 Eh
Sum of electronic and thermal Energies -1099.574939 Eh
Sum of electronic and thermal Enthalpies -1099.573994 Eh
Sum of electronic and thermal Free Energies -1099.630624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8474 1.6156 -3.6202 4.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2174 -85.3607 -97.9296 -9.8805 13.3801 2.9786

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