GENERAL INFO

Title: 000113645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -999.311853547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5667 2.7099 -1.1338 5.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5454 -104.7241 -101.7284 20.7614 -6.8979 0.3001

JOB |

Energies

Energy Value Units
SCF Done: -999.311743895 Eh
Zero-point correction 0.349345 Eh
Thermal correction to Energy 0.369705 Eh
Thermal correction to Enthalpy 0.370650 Eh
Thermal correction to Gibbs Free Energy 0.295455 Eh
Sum of electronic and zero-point Energies -998.962399 Eh
Sum of electronic and thermal Energies -998.942038 Eh
Sum of electronic and thermal Enthalpies -998.941094 Eh
Sum of electronic and thermal Free Energies -999.016289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5691 2.0162 2.1321 5.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5884 -103.0158 -103.4046 -14.5569 -14.8705 -1.2738

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