GENERAL INFO

Title: 000260877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158957
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: -1347.41388096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9439 1.0987 0.6855 1.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8602 -129.9476 -141.3189 20.5415 4.5551 -12.7572

JOB |

Energies

Energy Value Units
SCF Done: -1347.41382023 Eh
Zero-point correction 0.291333 Eh
Thermal correction to Energy 0.312420 Eh
Thermal correction to Enthalpy 0.313364 Eh
Thermal correction to Gibbs Free Energy 0.238053 Eh
Sum of electronic and zero-point Energies -1347.122487 Eh
Sum of electronic and thermal Energies -1347.101401 Eh
Sum of electronic and thermal Enthalpies -1347.100456 Eh
Sum of electronic and thermal Free Energies -1347.175767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2398 -0.8387 -0.5705 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0508 -113.6992 -139.5271 19.6263 11.9836 -3.9687

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