GENERAL INFO

Title: 000222499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N4O2S2
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: -1711.93407666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2545 0.8531 0.6566 7.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8339 -122.4614 -149.5278 13.0090 4.8011 -0.2247

JOB |

Energies

Energy Value Units
SCF Done: -1711.93412131 Eh
Zero-point correction 0.371702 Eh
Thermal correction to Energy 0.398069 Eh
Thermal correction to Enthalpy 0.399013 Eh
Thermal correction to Gibbs Free Energy 0.312212 Eh
Sum of electronic and zero-point Energies -1711.562419 Eh
Sum of electronic and thermal Energies -1711.536052 Eh
Sum of electronic and thermal Enthalpies -1711.535108 Eh
Sum of electronic and thermal Free Energies -1711.621909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1795 1.2419 -0.8286 7.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2142 -124.6652 -149.7910 -12.9778 5.6161 -0.8355

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