GENERAL INFO

Title: 000300000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3S
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: -1144.86240212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7268 -0.1025 -2.1302 7.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2890 -106.9566 -112.8336 -2.6744 3.7706 -13.9242

JOB |

Energies

Energy Value Units
SCF Done: -1144.86237595 Eh
Zero-point correction 0.272415 Eh
Thermal correction to Energy 0.290866 Eh
Thermal correction to Enthalpy 0.291811 Eh
Thermal correction to Gibbs Free Energy 0.221689 Eh
Sum of electronic and zero-point Energies -1144.589961 Eh
Sum of electronic and thermal Energies -1144.571509 Eh
Sum of electronic and thermal Enthalpies -1144.570565 Eh
Sum of electronic and thermal Free Energies -1144.640687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8618 -0.6377 1.5242 7.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5957 -97.8134 -122.9333 5.5094 -2.0090 3.9199

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