GENERAL INFO

Title: 000054996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 1 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: -1294.33097900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8595 -2.9754 -0.4975 6.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5885 -136.8222 -134.4028 12.5851 -9.3253 -3.1782

JOB |

Energies

Energy Value Units
SCF Done: -1294.33096272 Eh
Zero-point correction 0.306198 Eh
Thermal correction to Energy 0.326058 Eh
Thermal correction to Enthalpy 0.327002 Eh
Thermal correction to Gibbs Free Energy 0.256225 Eh
Sum of electronic and zero-point Energies -1294.024765 Eh
Sum of electronic and thermal Energies -1294.004905 Eh
Sum of electronic and thermal Enthalpies -1294.003961 Eh
Sum of electronic and thermal Free Energies -1294.074738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0535 -2.5641 -0.4746 6.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1086 -133.1798 -136.8008 12.7838 -5.3804 -2.6362

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