GENERAL INFO

Title: 000255747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O2S
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: -1312.98847384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3177 -0.7475 -0.0092 5.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3048 -137.2927 -132.8268 4.4421 0.0113 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1312.98847463 Eh
Zero-point correction 0.351254 Eh
Thermal correction to Energy 0.375238 Eh
Thermal correction to Enthalpy 0.376182 Eh
Thermal correction to Gibbs Free Energy 0.293396 Eh
Sum of electronic and zero-point Energies -1312.637221 Eh
Sum of electronic and thermal Energies -1312.613237 Eh
Sum of electronic and thermal Enthalpies -1312.612292 Eh
Sum of electronic and thermal Free Energies -1312.695079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3187 -0.7406 -0.0038 5.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9407 -137.4056 -132.8267 5.0673 -0.0084 0.0054

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