GENERAL INFO

Title: 000223292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O4SiS
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: -1619.88908438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7045 -3.0462 2.2577 4.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2262 -148.6606 -134.9669 -27.5287 -14.8244 1.6173

JOB |

Energies

Energy Value Units
SCF Done: -1619.88912596 Eh
Zero-point correction 0.300996 Eh
Thermal correction to Energy 0.327059 Eh
Thermal correction to Enthalpy 0.328003 Eh
Thermal correction to Gibbs Free Energy 0.241083 Eh
Sum of electronic and zero-point Energies -1619.588130 Eh
Sum of electronic and thermal Energies -1619.562067 Eh
Sum of electronic and thermal Enthalpies -1619.561123 Eh
Sum of electronic and thermal Free Energies -1619.648043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8128 1.5405 -3.3769 4.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0498 -142.6514 -141.2632 32.2465 -2.9388 5.8739

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