GENERAL INFO

Title: 000208055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1109.36250107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5658 0.8950 0.9454 5.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9166 -99.9708 -94.1165 -10.1216 -5.3510 -1.3554

JOB |

Energies

Energy Value Units
SCF Done: -1109.36251583 Eh
Zero-point correction 0.313266 Eh
Thermal correction to Energy 0.330127 Eh
Thermal correction to Enthalpy 0.331071 Eh
Thermal correction to Gibbs Free Energy 0.267915 Eh
Sum of electronic and zero-point Energies -1109.049250 Eh
Sum of electronic and thermal Energies -1109.032389 Eh
Sum of electronic and thermal Enthalpies -1109.031445 Eh
Sum of electronic and thermal Free Energies -1109.094601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8609 2.0233 -0.4771 6.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1472 -91.7574 -101.8479 -6.8633 7.4790 0.7935

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