GENERAL INFO

Title: 000245765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152186
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: -1108.78042985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 -0.4558 2.4583 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3968 -101.6782 -120.0855 -2.4442 -5.1127 4.3054

JOB |

Energies

Energy Value Units
SCF Done: -1108.78040607 Eh
Zero-point correction 0.285770 Eh
Thermal correction to Energy 0.300914 Eh
Thermal correction to Enthalpy 0.301858 Eh
Thermal correction to Gibbs Free Energy 0.242452 Eh
Sum of electronic and zero-point Energies -1108.494636 Eh
Sum of electronic and thermal Energies -1108.479492 Eh
Sum of electronic and thermal Enthalpies -1108.478548 Eh
Sum of electronic and thermal Free Energies -1108.537954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5395 0.1911 2.5310 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5840 -100.8671 -121.0892 -3.1175 3.3865 -1.8399

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