GENERAL INFO

Title: 000232314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139264
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: -953.054924515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2981 0.2045 2.8764 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6204 -84.1028 -89.5809 -0.6527 14.5431 -0.6720

JOB |

Energies

Energy Value Units
SCF Done: -953.054934261 Eh
Zero-point correction 0.204000 Eh
Thermal correction to Energy 0.218635 Eh
Thermal correction to Enthalpy 0.219579 Eh
Thermal correction to Gibbs Free Energy 0.161798 Eh
Sum of electronic and zero-point Energies -952.850935 Eh
Sum of electronic and thermal Energies -952.836299 Eh
Sum of electronic and thermal Enthalpies -952.835355 Eh
Sum of electronic and thermal Free Energies -952.893136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2388 0.1213 2.9676 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0686 -84.0594 -90.3991 -1.2335 13.8553 -0.4250

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