GENERAL INFO

Title: 000040832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 3 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: -1444.32723715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8943 -0.7884 -6.3520 10.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4704 -154.9855 -153.4301 18.1324 17.3324 -1.6696

JOB |

Energies

Energy Value Units
SCF Done: -1444.32720299 Eh
Zero-point correction 0.312690 Eh
Thermal correction to Energy 0.333614 Eh
Thermal correction to Enthalpy 0.334558 Eh
Thermal correction to Gibbs Free Energy 0.261067 Eh
Sum of electronic and zero-point Energies -1444.014513 Eh
Sum of electronic and thermal Energies -1443.993589 Eh
Sum of electronic and thermal Enthalpies -1443.992645 Eh
Sum of electronic and thermal Free Energies -1444.066136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8216 1.0317 6.4075 10.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0834 -154.2292 -152.8429 -19.6896 -15.1649 -1.1555

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