GENERAL INFO

Title: 000138524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1107.66043535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 6.9441 1.3355 7.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7268 -124.8535 -105.4596 6.4999 1.5760 -3.6357

JOB |

Energies

Energy Value Units
SCF Done: -1107.66045754 Eh
Zero-point correction 0.276653 Eh
Thermal correction to Energy 0.292181 Eh
Thermal correction to Enthalpy 0.293125 Eh
Thermal correction to Gibbs Free Energy 0.232814 Eh
Sum of electronic and zero-point Energies -1107.383804 Eh
Sum of electronic and thermal Energies -1107.368276 Eh
Sum of electronic and thermal Enthalpies -1107.367332 Eh
Sum of electronic and thermal Free Energies -1107.427643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2768 -6.9335 1.3632 7.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1342 -122.9926 -105.4530 7.6110 -1.8054 3.4402

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