GENERAL INFO

Title: 000290585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182521
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: -953.043702984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9636 0.4697 -5.4398 7.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0729 -81.8058 -90.8649 0.4922 -11.5395 0.4195

JOB |

Energies

Energy Value Units
SCF Done: -953.043686639 Eh
Zero-point correction 0.202841 Eh
Thermal correction to Energy 0.216851 Eh
Thermal correction to Enthalpy 0.217795 Eh
Thermal correction to Gibbs Free Energy 0.161797 Eh
Sum of electronic and zero-point Energies -952.840846 Eh
Sum of electronic and thermal Energies -952.826836 Eh
Sum of electronic and thermal Enthalpies -952.825892 Eh
Sum of electronic and thermal Free Energies -952.881890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8409 -0.0593 5.5689 7.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4737 -81.7802 -91.3363 -0.3847 10.1331 -0.1093

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