GENERAL INFO

Title: 000214460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O3S
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: -1444.40055234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 1.3488 -5.1141 5.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1011 -134.1794 -148.5589 6.9721 29.5455 0.1343

JOB |

Energies

Energy Value Units
SCF Done: -1444.40054959 Eh
Zero-point correction 0.309981 Eh
Thermal correction to Energy 0.332591 Eh
Thermal correction to Enthalpy 0.333535 Eh
Thermal correction to Gibbs Free Energy 0.257092 Eh
Sum of electronic and zero-point Energies -1444.090569 Eh
Sum of electronic and thermal Energies -1444.067959 Eh
Sum of electronic and thermal Enthalpies -1444.067015 Eh
Sum of electronic and thermal Free Energies -1444.143457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 1.3556 -5.1074 5.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4458 -133.7685 -148.6041 5.8929 28.2892 0.7178

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