GENERAL INFO

Title: 000154535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4
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: -566.020341169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1869 2.9843 0.0013 8.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1737 -66.9272 -78.9635 17.8170 -0.0023 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -566.020343520 Eh
Zero-point correction 0.157606 Eh
Thermal correction to Energy 0.168346 Eh
Thermal correction to Enthalpy 0.169290 Eh
Thermal correction to Gibbs Free Energy 0.121290 Eh
Sum of electronic and zero-point Energies -565.862738 Eh
Sum of electronic and thermal Energies -565.851998 Eh
Sum of electronic and thermal Enthalpies -565.851053 Eh
Sum of electronic and thermal Free Energies -565.899054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3206 2.5884 0.0013 8.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9345 -68.9489 -78.9632 17.5239 -0.0029 0.0013

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