GENERAL INFO

Title: 000190752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 2 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: -1294.50517906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 5.9777 1.5804 6.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3927 -136.0532 -134.3542 -23.7244 -3.2501 -3.7568

JOB |

Energies

Energy Value Units
SCF Done: -1294.50521886 Eh
Zero-point correction 0.322048 Eh
Thermal correction to Energy 0.341830 Eh
Thermal correction to Enthalpy 0.342775 Eh
Thermal correction to Gibbs Free Energy 0.271910 Eh
Sum of electronic and zero-point Energies -1294.183171 Eh
Sum of electronic and thermal Energies -1294.163388 Eh
Sum of electronic and thermal Enthalpies -1294.162444 Eh
Sum of electronic and thermal Free Energies -1294.233309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 5.9430 1.7680 6.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6996 -133.5413 -133.9000 -22.5282 -4.0433 -2.2376

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