GENERAL INFO

Title: 000075482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 3 S 1
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: -1182.99987170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6633 2.5122 0.0226 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6862 -110.5547 -107.2179 0.5483 -10.8583 1.6115

JOB |

Energies

Energy Value Units
SCF Done: -1182.99980537 Eh
Zero-point correction 0.274971 Eh
Thermal correction to Energy 0.295867 Eh
Thermal correction to Enthalpy 0.296812 Eh
Thermal correction to Gibbs Free Energy 0.221292 Eh
Sum of electronic and zero-point Energies -1182.724835 Eh
Sum of electronic and thermal Energies -1182.703938 Eh
Sum of electronic and thermal Enthalpies -1182.702994 Eh
Sum of electronic and thermal Free Energies -1182.778513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8188 1.8845 1.4897 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5980 -107.3970 -111.3031 6.2961 -10.2205 -1.7592

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