GENERAL INFO

Title: 000079710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1080.01023558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -4.8472 0.0278 4.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7117 -121.5472 -118.4513 -0.0032 -12.6751 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -1080.01010348 Eh
Zero-point correction 0.204653 Eh
Thermal correction to Energy 0.222512 Eh
Thermal correction to Enthalpy 0.223456 Eh
Thermal correction to Gibbs Free Energy 0.155170 Eh
Sum of electronic and zero-point Energies -1079.805450 Eh
Sum of electronic and thermal Energies -1079.787592 Eh
Sum of electronic and thermal Enthalpies -1079.786647 Eh
Sum of electronic and thermal Free Energies -1079.854934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -4.8474 -0.0049 4.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8135 -121.7743 -122.3522 0.0401 -9.7840 0.0187

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