GENERAL INFO

Title: 000221083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N5O2S
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: -1400.16176919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0674 -1.6279 5.9529 6.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6641 -133.8507 -129.1436 -11.4999 22.6758 10.2315

JOB |

Energies

Energy Value Units
SCF Done: -1400.16178626 Eh
Zero-point correction 0.261872 Eh
Thermal correction to Energy 0.282158 Eh
Thermal correction to Enthalpy 0.283102 Eh
Thermal correction to Gibbs Free Energy 0.210602 Eh
Sum of electronic and zero-point Energies -1399.899914 Eh
Sum of electronic and thermal Energies -1399.879628 Eh
Sum of electronic and thermal Enthalpies -1399.878684 Eh
Sum of electronic and thermal Free Energies -1399.951184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 5.1981 3.4922 6.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4863 -125.7441 -145.2330 16.1386 14.1240 -11.2395

Report data Creative Commons License
This HTML file Creative Commons License