GENERAL INFO

Title: 000215963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127088
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: -1073.10827963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4341 -3.1301 1.7553 3.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3314 -104.5549 -116.8520 0.0834 4.7549 2.3324

JOB |

Energies

Energy Value Units
SCF Done: -1073.10826262 Eh
Zero-point correction 0.323017 Eh
Thermal correction to Energy 0.340906 Eh
Thermal correction to Enthalpy 0.341851 Eh
Thermal correction to Gibbs Free Energy 0.272527 Eh
Sum of electronic and zero-point Energies -1072.785245 Eh
Sum of electronic and thermal Energies -1072.767356 Eh
Sum of electronic and thermal Enthalpies -1072.766412 Eh
Sum of electronic and thermal Free Energies -1072.835735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5827 -3.2158 1.4455 3.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2332 -113.4521 -107.0156 2.2801 3.6386 -5.0839

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