GENERAL INFO

Title: 000258545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160933
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: -953.058713911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7860 -0.0087 2.7079 4.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7696 -81.3197 -90.0797 -0.0742 12.6519 -0.0199

JOB |

Energies

Energy Value Units
SCF Done: -953.058717491 Eh
Zero-point correction 0.202528 Eh
Thermal correction to Energy 0.217086 Eh
Thermal correction to Enthalpy 0.218030 Eh
Thermal correction to Gibbs Free Energy 0.160871 Eh
Sum of electronic and zero-point Energies -952.856190 Eh
Sum of electronic and thermal Energies -952.841631 Eh
Sum of electronic and thermal Enthalpies -952.840687 Eh
Sum of electronic and thermal Free Energies -952.897847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7522 -0.0149 2.7543 4.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5579 -81.3197 -90.4282 -0.0858 11.8734 -0.0005

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