GENERAL INFO

Title: 000229232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O3S
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: -1445.57829858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2766 -4.6442 3.8513 6.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5204 -182.9393 -146.6017 4.1097 11.6998 2.2306

JOB |

Energies

Energy Value Units
SCF Done: -1445.57823092 Eh
Zero-point correction 0.329777 Eh
Thermal correction to Energy 0.354302 Eh
Thermal correction to Enthalpy 0.355246 Eh
Thermal correction to Gibbs Free Energy 0.270142 Eh
Sum of electronic and zero-point Energies -1445.248454 Eh
Sum of electronic and thermal Energies -1445.223929 Eh
Sum of electronic and thermal Enthalpies -1445.222985 Eh
Sum of electronic and thermal Free Energies -1445.308089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1700 3.0685 3.8432 6.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5230 -164.0712 -147.7345 32.6525 -7.9920 -6.2582

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