GENERAL INFO

Title: 000126602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1482.44912851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4653 1.3238 1.6471 6.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3005 -147.4534 -153.0252 20.7016 -19.9864 -4.4481

JOB |

Energies

Energy Value Units
SCF Done: -1482.44907300 Eh
Zero-point correction 0.315339 Eh
Thermal correction to Energy 0.338866 Eh
Thermal correction to Enthalpy 0.339810 Eh
Thermal correction to Gibbs Free Energy 0.258407 Eh
Sum of electronic and zero-point Energies -1482.133734 Eh
Sum of electronic and thermal Energies -1482.110207 Eh
Sum of electronic and thermal Enthalpies -1482.109263 Eh
Sum of electronic and thermal Free Energies -1482.190666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5673 1.1577 1.3430 6.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3291 -144.6488 -151.9753 23.0356 -13.9102 -5.4711

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