GENERAL INFO

Title: 000268551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S
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: -1143.74488353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4767 1.0921 1.8554 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0972 -116.6208 -110.9763 1.2127 -5.5417 1.3130

JOB |

Energies

Energy Value Units
SCF Done: -1143.74492295 Eh
Zero-point correction 0.249848 Eh
Thermal correction to Energy 0.268179 Eh
Thermal correction to Enthalpy 0.269124 Eh
Thermal correction to Gibbs Free Energy 0.201458 Eh
Sum of electronic and zero-point Energies -1143.495075 Eh
Sum of electronic and thermal Energies -1143.476744 Eh
Sum of electronic and thermal Enthalpies -1143.475799 Eh
Sum of electronic and thermal Free Energies -1143.543465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4253 1.9675 -1.0562 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9928 -111.1430 -116.9262 -4.1471 1.3458 -1.5203

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