GENERAL INFO

Title: 000245740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NOS
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: -1108.77805286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1289 -0.0961 1.4641 1.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4619 -113.4740 -114.9073 5.0849 1.5741 -2.8073

JOB |

Energies

Energy Value Units
SCF Done: -1108.77793107 Eh
Zero-point correction 0.285244 Eh
Thermal correction to Energy 0.300291 Eh
Thermal correction to Enthalpy 0.301235 Eh
Thermal correction to Gibbs Free Energy 0.241670 Eh
Sum of electronic and zero-point Energies -1108.492687 Eh
Sum of electronic and thermal Energies -1108.477640 Eh
Sum of electronic and thermal Enthalpies -1108.476696 Eh
Sum of electronic and thermal Free Energies -1108.536261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 -0.2471 1.4002 1.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1013 -112.1070 -114.6148 5.6855 2.9573 -1.6548

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