GENERAL INFO

Title: 000279413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NS
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: -1033.64292550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5643 -1.9596 1.6819 2.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9805 -111.3516 -101.1775 8.3597 -3.7879 7.4274

JOB |

Energies

Energy Value Units
SCF Done: -1033.64293502 Eh
Zero-point correction 0.279062 Eh
Thermal correction to Energy 0.295878 Eh
Thermal correction to Enthalpy 0.296823 Eh
Thermal correction to Gibbs Free Energy 0.231297 Eh
Sum of electronic and zero-point Energies -1033.363873 Eh
Sum of electronic and thermal Energies -1033.347057 Eh
Sum of electronic and thermal Enthalpies -1033.346112 Eh
Sum of electronic and thermal Free Energies -1033.411638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3407 1.8748 1.8328 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1884 -107.3334 -102.4518 8.3082 5.1576 -7.2560

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