GENERAL INFO

Title: 000236981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2S
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: -991.289447563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1006 2.1470 -0.0261 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3812 -94.1352 -92.1044 5.5609 -0.1015 0.0231

JOB |

Energies

Energy Value Units
SCF Done: -991.289446263 Eh
Zero-point correction 0.212331 Eh
Thermal correction to Energy 0.227254 Eh
Thermal correction to Enthalpy 0.228198 Eh
Thermal correction to Gibbs Free Energy 0.167778 Eh
Sum of electronic and zero-point Energies -991.077115 Eh
Sum of electronic and thermal Energies -991.062192 Eh
Sum of electronic and thermal Enthalpies -991.061248 Eh
Sum of electronic and thermal Free Energies -991.121668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 2.1481 0.0023 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3018 -93.8952 -92.1042 5.8442 0.0171 0.0010

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