GENERAL INFO

Title: 000266976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3S
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: -1296.96603421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2809 -1.5952 -1.7104 9.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3028 -126.3357 -130.3714 24.9398 3.2998 -1.8537

JOB |

Energies

Energy Value Units
SCF Done: -1296.96602968 Eh
Zero-point correction 0.292215 Eh
Thermal correction to Energy 0.313333 Eh
Thermal correction to Enthalpy 0.314277 Eh
Thermal correction to Gibbs Free Energy 0.239223 Eh
Sum of electronic and zero-point Energies -1296.673815 Eh
Sum of electronic and thermal Energies -1296.652697 Eh
Sum of electronic and thermal Enthalpies -1296.651752 Eh
Sum of electronic and thermal Free Energies -1296.726807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2190 1.0980 2.3236 9.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7647 -126.2471 -131.1889 -22.9623 -9.4376 -0.9891

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