GENERAL INFO

Title: 000180214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2 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: -1108.86322098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7549 4.7992 -3.4879 6.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0270 -118.9150 -113.7116 -2.0660 0.0523 6.4414

JOB |

Energies

Energy Value Units
SCF Done: -1108.86308732 Eh
Zero-point correction 0.294523 Eh
Thermal correction to Energy 0.313104 Eh
Thermal correction to Enthalpy 0.314048 Eh
Thermal correction to Gibbs Free Energy 0.245291 Eh
Sum of electronic and zero-point Energies -1108.568564 Eh
Sum of electronic and thermal Energies -1108.549983 Eh
Sum of electronic and thermal Enthalpies -1108.549039 Eh
Sum of electronic and thermal Free Energies -1108.617797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8333 2.5449 -5.3334 6.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6588 -112.1850 -119.7955 -0.8547 1.2333 5.3587

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