GENERAL INFO

Title: 000257501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2S
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: -912.583597947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1107 -1.2441 -3.1144 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2496 -76.7177 -84.6648 -5.0088 -13.9001 -1.0029

JOB |

Energies

Energy Value Units
SCF Done: -912.583595141 Eh
Zero-point correction 0.153978 Eh
Thermal correction to Energy 0.166329 Eh
Thermal correction to Enthalpy 0.167273 Eh
Thermal correction to Gibbs Free Energy 0.114444 Eh
Sum of electronic and zero-point Energies -912.429617 Eh
Sum of electronic and thermal Energies -912.417266 Eh
Sum of electronic and thermal Enthalpies -912.416322 Eh
Sum of electronic and thermal Free Energies -912.469151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1803 -1.0037 3.1080 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0185 -76.9499 -83.6349 3.0067 -13.1253 0.5938

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