GENERAL INFO

Title: 000267900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5OS
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: -1288.22692570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1282 -2.1747 1.2721 4.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9209 -130.5811 -124.5802 -5.0189 7.4874 -3.9617

JOB |

Energies

Energy Value Units
SCF Done: -1288.22692326 Eh
Zero-point correction 0.274964 Eh
Thermal correction to Energy 0.294587 Eh
Thermal correction to Enthalpy 0.295532 Eh
Thermal correction to Gibbs Free Energy 0.223443 Eh
Sum of electronic and zero-point Energies -1287.951959 Eh
Sum of electronic and thermal Energies -1287.932336 Eh
Sum of electronic and thermal Enthalpies -1287.931392 Eh
Sum of electronic and thermal Free Energies -1288.003480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2922 -1.7795 1.4581 4.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9373 -132.3419 -123.7668 -1.0758 8.1442 -2.5328

Report data Creative Commons License
This HTML file Creative Commons License