GENERAL INFO

Title: 000255757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156261
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: -1312.99483895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2061 1.2049 -0.0633 6.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4319 -137.5300 -133.2208 5.3990 -0.0787 -0.1017

JOB |

Energies

Energy Value Units
SCF Done: -1312.99486047 Eh
Zero-point correction 0.352367 Eh
Thermal correction to Energy 0.375912 Eh
Thermal correction to Enthalpy 0.376856 Eh
Thermal correction to Gibbs Free Energy 0.296006 Eh
Sum of electronic and zero-point Energies -1312.642493 Eh
Sum of electronic and thermal Energies -1312.618949 Eh
Sum of electronic and thermal Enthalpies -1312.618005 Eh
Sum of electronic and thermal Free Energies -1312.698854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1995 -1.2398 0.0124 6.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5336 -137.7919 -133.2272 -6.3329 -0.1753 -0.2219

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