GENERAL INFO

Title: 000228246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142505
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: -1347.43651752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6231 -6.1909 -0.0019 6.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9969 -134.7175 -129.5719 8.6705 0.0021 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1347.43652117 Eh
Zero-point correction 0.291464 Eh
Thermal correction to Energy 0.311010 Eh
Thermal correction to Enthalpy 0.311954 Eh
Thermal correction to Gibbs Free Energy 0.241523 Eh
Sum of electronic and zero-point Energies -1347.145058 Eh
Sum of electronic and thermal Energies -1347.125511 Eh
Sum of electronic and thermal Enthalpies -1347.124567 Eh
Sum of electronic and thermal Free Energies -1347.194998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6595 6.1753 0.0010 6.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0407 -135.7914 -129.5719 8.8601 0.0014 -0.0053

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