GENERAL INFO

Title: 000241670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3S
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: -1144.21709913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7593 -4.7121 -0.4291 6.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5874 -128.9918 -117.4921 -1.0359 -1.2895 -0.8519

JOB |

Energies

Energy Value Units
SCF Done: -1144.21705701 Eh
Zero-point correction 0.310533 Eh
Thermal correction to Energy 0.329819 Eh
Thermal correction to Enthalpy 0.330763 Eh
Thermal correction to Gibbs Free Energy 0.258238 Eh
Sum of electronic and zero-point Energies -1143.906524 Eh
Sum of electronic and thermal Energies -1143.887238 Eh
Sum of electronic and thermal Enthalpies -1143.886294 Eh
Sum of electronic and thermal Free Energies -1143.958819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8549 -4.6419 0.3282 6.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1806 -128.8088 -117.5193 -0.1078 -0.8630 0.8493

Report data Creative Commons License
This HTML file Creative Commons License