GENERAL INFO

Title: 000191458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 2 S 1
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: -1183.89400663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6389 2.5146 -0.3797 4.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7659 -116.1348 -114.6055 -8.8574 -3.4672 -9.3787

JOB |

Energies

Energy Value Units
SCF Done: -1183.89403543 Eh
Zero-point correction 0.289018 Eh
Thermal correction to Energy 0.306038 Eh
Thermal correction to Enthalpy 0.306982 Eh
Thermal correction to Gibbs Free Energy 0.242133 Eh
Sum of electronic and zero-point Energies -1183.605018 Eh
Sum of electronic and thermal Energies -1183.587998 Eh
Sum of electronic and thermal Enthalpies -1183.587054 Eh
Sum of electronic and thermal Free Energies -1183.651903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0396 -0.9859 1.5570 4.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1330 -110.6374 -124.0970 -0.3983 -5.8870 -7.2542

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