GENERAL INFO

Title: 000292384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2S
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: -1068.55729988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4392 -1.2069 -4.2951 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2185 -91.5629 -112.7323 -3.5771 -9.3957 1.7382

JOB |

Energies

Energy Value Units
SCF Done: -1068.55737263 Eh
Zero-point correction 0.250015 Eh
Thermal correction to Energy 0.265057 Eh
Thermal correction to Enthalpy 0.266001 Eh
Thermal correction to Gibbs Free Energy 0.207209 Eh
Sum of electronic and zero-point Energies -1068.307357 Eh
Sum of electronic and thermal Energies -1068.292316 Eh
Sum of electronic and thermal Enthalpies -1068.291371 Eh
Sum of electronic and thermal Free Energies -1068.350164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 -4.2580 -1.5010 4.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8432 -100.8111 -101.4291 -9.4269 -3.6129 -10.8840

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