GENERAL INFO

Title: 000104434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 1 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: -1073.10290756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3713 -0.4584 0.3611 1.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2387 -113.9816 -110.9174 4.8723 -11.3700 0.5366

JOB |

Energies

Energy Value Units
SCF Done: -1073.10287619 Eh
Zero-point correction 0.317897 Eh
Thermal correction to Energy 0.337544 Eh
Thermal correction to Enthalpy 0.338488 Eh
Thermal correction to Gibbs Free Energy 0.268419 Eh
Sum of electronic and zero-point Energies -1072.784979 Eh
Sum of electronic and thermal Energies -1072.765332 Eh
Sum of electronic and thermal Enthalpies -1072.764388 Eh
Sum of electronic and thermal Free Energies -1072.834457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3385 -0.6300 0.1748 1.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9711 -113.6936 -112.8212 -10.8041 -0.2558 0.7763

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