GENERAL INFO

Title: 000277705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2S
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: -950.820096771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 -0.5951 -3.6643 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4591 -83.6529 -83.4824 -2.1563 -11.3929 2.8264

JOB |

Energies

Energy Value Units
SCF Done: -950.820083457 Eh
Zero-point correction 0.163794 Eh
Thermal correction to Energy 0.175370 Eh
Thermal correction to Enthalpy 0.176314 Eh
Thermal correction to Gibbs Free Energy 0.125152 Eh
Sum of electronic and zero-point Energies -950.656290 Eh
Sum of electronic and thermal Energies -950.644714 Eh
Sum of electronic and thermal Enthalpies -950.643769 Eh
Sum of electronic and thermal Free Energies -950.694932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 -3.6068 0.8979 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4621 -77.2013 -86.4650 12.3488 -1.9487 3.2655

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