GENERAL INFO

Title: 000278336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2S
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: -1030.32836737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1149 3.1059 2.8034 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8726 -103.9970 -98.6960 3.4167 3.2242 -5.0228

JOB |

Energies

Energy Value Units
SCF Done: -1030.32838447 Eh
Zero-point correction 0.235672 Eh
Thermal correction to Energy 0.252424 Eh
Thermal correction to Enthalpy 0.253369 Eh
Thermal correction to Gibbs Free Energy 0.189880 Eh
Sum of electronic and zero-point Energies -1030.092713 Eh
Sum of electronic and thermal Energies -1030.075960 Eh
Sum of electronic and thermal Enthalpies -1030.075016 Eh
Sum of electronic and thermal Free Energies -1030.138504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1499 3.4318 -2.3620 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3440 -104.8534 -97.1971 -3.1932 2.7807 3.8796

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