GENERAL INFO

Title: 000142311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76489
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: -659.359083393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1164 -3.0317 0.0019 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0219 -84.1090 -87.4148 -0.3366 0.0151 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -659.359080025 Eh
Zero-point correction 0.178297 Eh
Thermal correction to Energy 0.189633 Eh
Thermal correction to Enthalpy 0.190577 Eh
Thermal correction to Gibbs Free Energy 0.140746 Eh
Sum of electronic and zero-point Energies -659.180783 Eh
Sum of electronic and thermal Energies -659.169447 Eh
Sum of electronic and thermal Enthalpies -659.168503 Eh
Sum of electronic and thermal Free Energies -659.218334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0524 3.0335 0.0019 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0368 -83.8358 -87.4148 -0.3546 -0.0143 -0.0048

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