GENERAL INFO

Title: 000058150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1295.48826652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8333 7.9830 -1.4313 8.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9856 -150.5878 -139.1029 -10.1894 6.2909 7.7872

JOB |

Energies

Energy Value Units
SCF Done: -1295.48822497 Eh
Zero-point correction 0.330789 Eh
Thermal correction to Energy 0.349928 Eh
Thermal correction to Enthalpy 0.350873 Eh
Thermal correction to Gibbs Free Energy 0.282481 Eh
Sum of electronic and zero-point Energies -1295.157436 Eh
Sum of electronic and thermal Energies -1295.138297 Eh
Sum of electronic and thermal Enthalpies -1295.137352 Eh
Sum of electronic and thermal Free Energies -1295.205744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5197 -7.8248 -0.4401 8.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7826 -149.7436 -136.3234 13.5039 -3.7159 3.8259

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