GENERAL INFO

Title: 000257191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2S
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: -1106.67223725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7498 -0.6999 -1.5992 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0245 -112.1866 -105.7959 -6.6702 3.4595 0.6011

JOB |

Energies

Energy Value Units
SCF Done: -1106.67221509 Eh
Zero-point correction 0.253126 Eh
Thermal correction to Energy 0.269755 Eh
Thermal correction to Enthalpy 0.270699 Eh
Thermal correction to Gibbs Free Energy 0.208279 Eh
Sum of electronic and zero-point Energies -1106.419090 Eh
Sum of electronic and thermal Energies -1106.402460 Eh
Sum of electronic and thermal Enthalpies -1106.401516 Eh
Sum of electronic and thermal Free Energies -1106.463936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4944 -1.0592 -1.8084 3.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0671 -111.0401 -107.3919 -6.5096 4.5036 1.5358

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