GENERAL INFO

Title: 000295737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O2S
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: -1347.39357874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1717 4.0041 0.0755 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7123 -128.0407 -139.8101 20.7173 1.1785 0.8224

JOB |

Energies

Energy Value Units
SCF Done: -1347.39362578 Eh
Zero-point correction 0.288656 Eh
Thermal correction to Energy 0.310277 Eh
Thermal correction to Enthalpy 0.311222 Eh
Thermal correction to Gibbs Free Energy 0.234863 Eh
Sum of electronic and zero-point Energies -1347.104970 Eh
Sum of electronic and thermal Energies -1347.083348 Eh
Sum of electronic and thermal Enthalpies -1347.082404 Eh
Sum of electronic and thermal Free Energies -1347.158763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9643 -4.0602 0.0053 4.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2762 -128.4681 -139.8601 18.9714 -0.0058 0.0191

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