GENERAL INFO

Title: 000096512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -583.235655336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6831 -1.9596 -0.1401 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5359 -77.0493 -76.1399 1.4204 2.4979 -0.3780

JOB |

Energies

Energy Value Units
SCF Done: -583.235648894 Eh
Zero-point correction 0.169380 Eh
Thermal correction to Energy 0.180550 Eh
Thermal correction to Enthalpy 0.181494 Eh
Thermal correction to Gibbs Free Energy 0.131045 Eh
Sum of electronic and zero-point Energies -583.066269 Eh
Sum of electronic and thermal Energies -583.055099 Eh
Sum of electronic and thermal Enthalpies -583.054155 Eh
Sum of electronic and thermal Free Energies -583.104603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6557 -1.9843 0.1193 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5791 -77.1602 -76.1601 -1.3251 2.3825 0.4162

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