GENERAL INFO

Title: 000274862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169558
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: -1184.95457584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6695 -2.7596 1.0612 3.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6533 -122.9845 -130.1873 18.6432 -4.0097 -0.1274

JOB |

Energies

Energy Value Units
SCF Done: -1184.95458685 Eh
Zero-point correction 0.296079 Eh
Thermal correction to Energy 0.314465 Eh
Thermal correction to Enthalpy 0.315409 Eh
Thermal correction to Gibbs Free Energy 0.249095 Eh
Sum of electronic and zero-point Energies -1184.658508 Eh
Sum of electronic and thermal Energies -1184.640122 Eh
Sum of electronic and thermal Enthalpies -1184.639178 Eh
Sum of electronic and thermal Free Energies -1184.705492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4578 2.9565 1.0417 3.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3073 -120.9490 -130.0499 20.1471 4.1481 0.4591

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