GENERAL INFO

Title: 000290584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2S
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: -953.040619097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8394 0.5909 -5.6044 6.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1061 -81.3106 -91.7686 0.8501 -10.5546 0.6072

JOB |

Energies

Energy Value Units
SCF Done: -953.040648441 Eh
Zero-point correction 0.203485 Eh
Thermal correction to Energy 0.217975 Eh
Thermal correction to Enthalpy 0.218920 Eh
Thermal correction to Gibbs Free Energy 0.162208 Eh
Sum of electronic and zero-point Energies -952.837164 Eh
Sum of electronic and thermal Energies -952.822673 Eh
Sum of electronic and thermal Enthalpies -952.821729 Eh
Sum of electronic and thermal Free Energies -952.878440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7636 0.7102 5.6416 6.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2058 -81.2414 -91.8962 -1.2700 -9.0460 -0.6310

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