GENERAL INFO

Title: 000237069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144791
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: -1184.89712851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0086 -2.6883 -0.7128 4.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9337 -125.8218 -121.0371 -3.8780 4.9588 0.8091

JOB |

Energies

Energy Value Units
SCF Done: -1184.89715511 Eh
Zero-point correction 0.294191 Eh
Thermal correction to Energy 0.312945 Eh
Thermal correction to Enthalpy 0.313889 Eh
Thermal correction to Gibbs Free Energy 0.245641 Eh
Sum of electronic and zero-point Energies -1184.602964 Eh
Sum of electronic and thermal Energies -1184.584211 Eh
Sum of electronic and thermal Enthalpies -1184.583266 Eh
Sum of electronic and thermal Free Energies -1184.651514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0164 -2.5189 1.1536 4.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9372 -126.6466 -121.2351 2.9853 3.2217 -0.5109

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