GENERAL INFO

Title: 000048820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30075
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: -659.260451556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0355 0.1974 -0.1118 9.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0106 -108.0712 -90.5991 -0.2654 -0.2606 7.7027

JOB |

Energies

Energy Value Units
SCF Done: -659.260470459 Eh
Zero-point correction 0.175439 Eh
Thermal correction to Energy 0.190014 Eh
Thermal correction to Enthalpy 0.190958 Eh
Thermal correction to Gibbs Free Energy 0.132509 Eh
Sum of electronic and zero-point Energies -659.085031 Eh
Sum of electronic and thermal Energies -659.070456 Eh
Sum of electronic and thermal Enthalpies -659.069512 Eh
Sum of electronic and thermal Free Energies -659.127961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0056 -0.7681 0.0070 9.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8484 -110.5460 -87.6916 -3.8566 0.0542 0.0089

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