GENERAL INFO

Title: 000217564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NOS
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: -1073.11432490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3340 -0.3911 2.2501 2.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5985 -105.3522 -118.9958 -6.6726 -14.3751 0.1611

JOB |

Energies

Energy Value Units
SCF Done: -1073.11429035 Eh
Zero-point correction 0.322493 Eh
Thermal correction to Energy 0.340718 Eh
Thermal correction to Enthalpy 0.341662 Eh
Thermal correction to Gibbs Free Energy 0.271976 Eh
Sum of electronic and zero-point Energies -1072.791797 Eh
Sum of electronic and thermal Energies -1072.773572 Eh
Sum of electronic and thermal Enthalpies -1072.772628 Eh
Sum of electronic and thermal Free Energies -1072.842315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4400 -0.5244 -2.2043 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3325 -105.5409 -117.1597 6.0710 -13.9802 -0.9230

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