GENERAL INFO

Title: 000154534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97616
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: -566.019292579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9371 3.7881 0.0018 10.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5502 -68.7965 -78.9665 -0.9926 0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -566.019286471 Eh
Zero-point correction 0.157529 Eh
Thermal correction to Energy 0.168297 Eh
Thermal correction to Enthalpy 0.169241 Eh
Thermal correction to Gibbs Free Energy 0.121160 Eh
Sum of electronic and zero-point Energies -565.861758 Eh
Sum of electronic and thermal Energies -565.850989 Eh
Sum of electronic and thermal Enthalpies -565.850045 Eh
Sum of electronic and thermal Free Energies -565.898127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9769 3.6820 0.0018 10.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1314 -69.0430 -78.9664 -1.9387 0.0007 -0.0003

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