GENERAL INFO

Title: 000099450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 O 2 Si 1
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: -801.711195408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3086 0.7431 0.8766 1.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5217 -88.1579 -72.7161 0.5523 4.2732 2.6254

JOB |

Energies

Energy Value Units
SCF Done: -801.711188333 Eh
Zero-point correction 0.186986 Eh
Thermal correction to Energy 0.202038 Eh
Thermal correction to Enthalpy 0.202982 Eh
Thermal correction to Gibbs Free Energy 0.144194 Eh
Sum of electronic and zero-point Energies -801.524203 Eh
Sum of electronic and thermal Energies -801.509150 Eh
Sum of electronic and thermal Enthalpies -801.508206 Eh
Sum of electronic and thermal Free Energies -801.566995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2809 -0.7131 0.9100 1.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6186 -88.3869 -72.4030 0.7457 -4.7106 -2.0402

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