GENERAL INFO

Title: 000266551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N5OS2
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: -1689.87266769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7877 1.6176 -1.8777 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7969 -135.3154 -148.1126 -4.2459 0.1202 4.7015

JOB |

Energies

Energy Value Units
SCF Done: -1689.87259386 Eh
Zero-point correction 0.344584 Eh
Thermal correction to Energy 0.367118 Eh
Thermal correction to Enthalpy 0.368062 Eh
Thermal correction to Gibbs Free Energy 0.288115 Eh
Sum of electronic and zero-point Energies -1689.528010 Eh
Sum of electronic and thermal Energies -1689.505476 Eh
Sum of electronic and thermal Enthalpies -1689.504532 Eh
Sum of electronic and thermal Free Energies -1689.584479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9846 2.3327 -0.5933 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5462 -143.9288 -139.8226 3.8592 -6.3895 4.5045

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