GENERAL INFO

Title: 000292062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NOS
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: -1186.10287711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 4.3135 0.1730 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3934 -134.7551 -117.7066 0.9697 -14.0137 -6.4435

JOB |

Energies

Energy Value Units
SCF Done: -1186.10287758 Eh
Zero-point correction 0.315832 Eh
Thermal correction to Energy 0.335847 Eh
Thermal correction to Enthalpy 0.336791 Eh
Thermal correction to Gibbs Free Energy 0.265037 Eh
Sum of electronic and zero-point Energies -1185.787046 Eh
Sum of electronic and thermal Energies -1185.767031 Eh
Sum of electronic and thermal Enthalpies -1185.766087 Eh
Sum of electronic and thermal Free Energies -1185.837841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4941 4.2236 0.7961 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0922 -135.2972 -119.3886 2.6437 -12.3394 1.1761

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