GENERAL INFO

Title: 000169171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 6 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: -888.438284982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2993 0.8122 -1.2615 3.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9584 -92.8073 -88.1417 3.5741 2.3760 -4.3909

JOB |

Energies

Energy Value Units
SCF Done: -888.438284810 Eh
Zero-point correction 0.146132 Eh
Thermal correction to Energy 0.160379 Eh
Thermal correction to Enthalpy 0.161323 Eh
Thermal correction to Gibbs Free Energy 0.099770 Eh
Sum of electronic and zero-point Energies -888.292153 Eh
Sum of electronic and thermal Energies -888.277906 Eh
Sum of electronic and thermal Enthalpies -888.276962 Eh
Sum of electronic and thermal Free Energies -888.338515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3800 -0.8014 -1.0338 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7683 -91.8715 -89.0430 3.3551 -3.5275 4.7514

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