GENERAL INFO

Title: 000268549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164348
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: -1184.96395985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8579 1.5619 -1.2871 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8584 -122.4645 -127.2388 13.4351 -11.3420 2.4269

JOB |

Energies

Energy Value Units
SCF Done: -1184.96398566 Eh
Zero-point correction 0.296277 Eh
Thermal correction to Energy 0.314582 Eh
Thermal correction to Enthalpy 0.315526 Eh
Thermal correction to Gibbs Free Energy 0.247402 Eh
Sum of electronic and zero-point Energies -1184.667709 Eh
Sum of electronic and thermal Energies -1184.649404 Eh
Sum of electronic and thermal Enthalpies -1184.648460 Eh
Sum of electronic and thermal Free Energies -1184.716583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7608 -1.8206 -1.2335 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7600 -121.4210 -126.9027 15.1265 11.0648 -2.0514

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