GENERAL INFO

Title: 000208543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -1165.31732306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9804 -2.4487 4.4066 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8960 -107.0985 -120.7786 8.3794 -9.8890 2.8721

JOB |

Energies

Energy Value Units
SCF Done: -1165.31729427 Eh
Zero-point correction 0.331625 Eh
Thermal correction to Energy 0.352828 Eh
Thermal correction to Enthalpy 0.353773 Eh
Thermal correction to Gibbs Free Energy 0.278771 Eh
Sum of electronic and zero-point Energies -1164.985669 Eh
Sum of electronic and thermal Energies -1164.964466 Eh
Sum of electronic and thermal Enthalpies -1164.963522 Eh
Sum of electronic and thermal Free Energies -1165.038523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9449 4.3420 -3.0963 5.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8518 -117.1523 -116.6434 -12.3183 4.3190 9.1474

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