GENERAL INFO

Title: 000290582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2S
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: -913.804334638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4210 -0.4188 3.4051 3.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5368 -77.6705 -85.4598 -0.9139 8.0946 1.2708

JOB |

Energies

Energy Value Units
SCF Done: -913.804317773 Eh
Zero-point correction 0.176491 Eh
Thermal correction to Energy 0.189773 Eh
Thermal correction to Enthalpy 0.190717 Eh
Thermal correction to Gibbs Free Energy 0.134686 Eh
Sum of electronic and zero-point Energies -913.627827 Eh
Sum of electronic and thermal Energies -913.614545 Eh
Sum of electronic and thermal Enthalpies -913.613600 Eh
Sum of electronic and thermal Free Energies -913.669632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2955 -0.3003 3.4308 3.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8389 -77.6195 -86.6519 0.3173 6.1946 1.4473

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