GENERAL INFO

Title: 000079744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 2 O 1 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: -672.537767568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9024 -4.1831 0.5546 4.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1174 -63.0408 -64.6762 11.6139 0.8788 -0.1538

JOB |

Energies

Energy Value Units
SCF Done: -672.537732839 Eh
Zero-point correction 0.189835 Eh
Thermal correction to Energy 0.203928 Eh
Thermal correction to Enthalpy 0.204872 Eh
Thermal correction to Gibbs Free Energy 0.147683 Eh
Sum of electronic and zero-point Energies -672.347898 Eh
Sum of electronic and thermal Energies -672.333805 Eh
Sum of electronic and thermal Enthalpies -672.332861 Eh
Sum of electronic and thermal Free Energies -672.390050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7393 4.2482 -0.1669 4.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5520 -64.3599 -64.7002 -12.3619 -1.8894 -0.2918

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