GENERAL INFO

Title: 000078378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 3 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: -572.913070679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7040 0.6572 -1.5924 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8552 -49.4369 -50.6174 0.3881 -1.1012 0.6155

JOB |

Energies

Energy Value Units
SCF Done: -572.913092323 Eh
Zero-point correction 0.122767 Eh
Thermal correction to Energy 0.133432 Eh
Thermal correction to Enthalpy 0.134377 Eh
Thermal correction to Gibbs Free Energy 0.086281 Eh
Sum of electronic and zero-point Energies -572.790325 Eh
Sum of electronic and thermal Energies -572.779660 Eh
Sum of electronic and thermal Enthalpies -572.778716 Eh
Sum of electronic and thermal Free Energies -572.826812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9576 -1.0113 0.0202 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5616 -50.6414 -49.1746 -0.0842 -0.0006 0.0328

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