GENERAL INFO

Title: 000066849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -474.191662962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5346 -0.0015 0.0041 2.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1756 -46.8890 -64.8878 0.0004 0.0163 0.8571

JOB |

Energies

Energy Value Units
SCF Done: -474.191660537 Eh
Zero-point correction 0.169274 Eh
Thermal correction to Energy 0.179949 Eh
Thermal correction to Enthalpy 0.180894 Eh
Thermal correction to Gibbs Free Energy 0.132821 Eh
Sum of electronic and zero-point Energies -474.022386 Eh
Sum of electronic and thermal Energies -474.011711 Eh
Sum of electronic and thermal Enthalpies -474.010767 Eh
Sum of electronic and thermal Free Energies -474.058839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6606 0.0001 0.0027 1.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9390 -46.8483 -64.9284 0.0002 -0.0020 -0.0356

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