GENERAL INFO

Title: 000023002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 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: -1176.30962674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 -3.4055 0.3173 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0961 -116.3307 -115.4612 -5.5413 0.5089 0.0619

JOB |

Energies

Energy Value Units
SCF Done: -1176.30960556 Eh
Zero-point correction 0.287186 Eh
Thermal correction to Energy 0.305948 Eh
Thermal correction to Enthalpy 0.306892 Eh
Thermal correction to Gibbs Free Energy 0.234679 Eh
Sum of electronic and zero-point Energies -1176.022420 Eh
Sum of electronic and thermal Energies -1176.003657 Eh
Sum of electronic and thermal Enthalpies -1176.002713 Eh
Sum of electronic and thermal Free Energies -1176.074926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 3.4294 0.0315 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8545 -116.1794 -115.4632 -5.1284 -0.0195 -0.3302

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