GENERAL INFO

Title: 000234937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3S
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: -1064.07437856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3689 0.8974 -0.0675 2.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2204 -95.4208 -100.1599 7.2438 3.0252 4.6765

JOB |

Energies

Energy Value Units
SCF Done: -1064.07437233 Eh
Zero-point correction 0.174732 Eh
Thermal correction to Energy 0.187904 Eh
Thermal correction to Enthalpy 0.188848 Eh
Thermal correction to Gibbs Free Energy 0.133451 Eh
Sum of electronic and zero-point Energies -1063.899640 Eh
Sum of electronic and thermal Energies -1063.886469 Eh
Sum of electronic and thermal Enthalpies -1063.885524 Eh
Sum of electronic and thermal Free Energies -1063.940921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3695 -0.8757 0.1997 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7083 -94.5037 -100.9976 -7.5282 -2.7992 4.1445

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