GENERAL INFO

Title: 000218693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O3S
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: -1420.13177954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8824 -2.0383 1.2353 12.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0774 -149.8436 -136.4866 15.3293 6.2325 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -1420.13178936 Eh
Zero-point correction 0.252426 Eh
Thermal correction to Energy 0.271736 Eh
Thermal correction to Enthalpy 0.272680 Eh
Thermal correction to Gibbs Free Energy 0.201877 Eh
Sum of electronic and zero-point Energies -1419.879363 Eh
Sum of electronic and thermal Energies -1419.860053 Eh
Sum of electronic and thermal Enthalpies -1419.859109 Eh
Sum of electronic and thermal Free Energies -1419.929912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1163 0.0638 0.2161 12.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4130 -144.1338 -139.0220 -12.7925 -11.3036 -2.4038

Report data Creative Commons License
This HTML file Creative Commons License