GENERAL INFO

Title: 000279149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3S
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: -1102.12292979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1542 -2.0133 -0.0226 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0328 -107.1310 -103.9326 -0.4763 -2.5038 0.7611

JOB |

Energies

Energy Value Units
SCF Done: -1102.12290480 Eh
Zero-point correction 0.181150 Eh
Thermal correction to Energy 0.194437 Eh
Thermal correction to Enthalpy 0.195382 Eh
Thermal correction to Gibbs Free Energy 0.140071 Eh
Sum of electronic and zero-point Energies -1101.941755 Eh
Sum of electronic and thermal Energies -1101.928467 Eh
Sum of electronic and thermal Enthalpies -1101.927523 Eh
Sum of electronic and thermal Free Energies -1101.982834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0842 -2.0144 -0.1102 2.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1148 -107.5901 -104.0371 2.2411 -2.5867 -1.2409

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