GENERAL INFO

Title: 000227329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO4S
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: -1137.91500611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2918 3.5407 -1.5020 6.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7074 -94.9755 -103.1490 -11.4518 0.8109 -1.2083

JOB |

Energies

Energy Value Units
SCF Done: -1137.91496143 Eh
Zero-point correction 0.154420 Eh
Thermal correction to Energy 0.168272 Eh
Thermal correction to Enthalpy 0.169216 Eh
Thermal correction to Gibbs Free Energy 0.111632 Eh
Sum of electronic and zero-point Energies -1137.760541 Eh
Sum of electronic and thermal Energies -1137.746689 Eh
Sum of electronic and thermal Enthalpies -1137.745745 Eh
Sum of electronic and thermal Free Energies -1137.803330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6847 -4.4026 -1.2115 6.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7102 -97.2278 -103.1667 -9.7363 -0.2654 1.1754

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