GENERAL INFO

Title: 000249658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O5S
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: -1554.40158208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 -0.8864 -0.8555 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3240 -140.5684 -153.2280 8.4805 18.7962 -1.2981

JOB |

Energies

Energy Value Units
SCF Done: -1554.40156937 Eh
Zero-point correction 0.352672 Eh
Thermal correction to Energy 0.378526 Eh
Thermal correction to Enthalpy 0.379471 Eh
Thermal correction to Gibbs Free Energy 0.293514 Eh
Sum of electronic and zero-point Energies -1554.048897 Eh
Sum of electronic and thermal Energies -1554.023043 Eh
Sum of electronic and thermal Enthalpies -1554.022099 Eh
Sum of electronic and thermal Free Energies -1554.108055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9703 0.5545 1.1196 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6975 -141.5550 -152.7100 -1.1157 -20.3414 2.4288

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