GENERAL INFO

Title: 000298583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NOS
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: -1184.90321414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2387 0.5220 1.1476 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7501 -120.1823 -125.1577 -2.8362 2.5868 -2.9015

JOB |

Energies

Energy Value Units
SCF Done: -1184.90316155 Eh
Zero-point correction 0.295263 Eh
Thermal correction to Energy 0.312972 Eh
Thermal correction to Enthalpy 0.313916 Eh
Thermal correction to Gibbs Free Energy 0.246721 Eh
Sum of electronic and zero-point Energies -1184.607898 Eh
Sum of electronic and thermal Energies -1184.590190 Eh
Sum of electronic and thermal Enthalpies -1184.589246 Eh
Sum of electronic and thermal Free Energies -1184.656440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3845 0.0452 -0.7894 3.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7756 -120.4335 -124.5708 -0.3358 -5.6618 -2.3503

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