GENERAL INFO

Title: 000154692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 5
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: -659.369839247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2745 7.0208 0.0000 10.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4002 -84.4331 -90.3893 -1.1254 -0.0007 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -659.369832045 Eh
Zero-point correction 0.181328 Eh
Thermal correction to Energy 0.193459 Eh
Thermal correction to Enthalpy 0.194403 Eh
Thermal correction to Gibbs Free Energy 0.142192 Eh
Sum of electronic and zero-point Energies -659.188504 Eh
Sum of electronic and thermal Energies -659.176373 Eh
Sum of electronic and thermal Enthalpies -659.175429 Eh
Sum of electronic and thermal Free Energies -659.227641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4048 6.8645 0.0000 10.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4461 -85.2428 -90.3892 -0.5181 -0.0012 0.0007

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