GENERAL INFO

Title: 000281092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2S
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: -1107.66631562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5453 4.3109 -3.8076 6.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9212 -112.2071 -115.1905 19.0217 -1.5582 7.0853

JOB |

Energies

Energy Value Units
SCF Done: -1107.66626311 Eh
Zero-point correction 0.276551 Eh
Thermal correction to Energy 0.292280 Eh
Thermal correction to Enthalpy 0.293224 Eh
Thermal correction to Gibbs Free Energy 0.233233 Eh
Sum of electronic and zero-point Energies -1107.389712 Eh
Sum of electronic and thermal Energies -1107.373983 Eh
Sum of electronic and thermal Enthalpies -1107.373039 Eh
Sum of electronic and thermal Free Energies -1107.433030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8869 4.9634 -2.4319 6.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3404 -111.9501 -110.6943 18.5188 3.7233 5.7275

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