GENERAL INFO

Title: 000283157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N5O2S
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: -1439.59675460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0159 1.7884 2.9421 3.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2437 -149.5664 -148.7512 -7.9484 -8.8671 -0.3801

JOB |

Energies

Energy Value Units
SCF Done: -1439.59672937 Eh
Zero-point correction 0.292742 Eh
Thermal correction to Energy 0.315097 Eh
Thermal correction to Enthalpy 0.316041 Eh
Thermal correction to Gibbs Free Energy 0.237011 Eh
Sum of electronic and zero-point Energies -1439.303988 Eh
Sum of electronic and thermal Energies -1439.281632 Eh
Sum of electronic and thermal Enthalpies -1439.280688 Eh
Sum of electronic and thermal Free Energies -1439.359719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8501 2.2906 -2.6919 3.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5813 -148.5032 -147.3172 9.3735 -7.0083 -1.1222

Report data Creative Commons License
This HTML file Creative Commons License