GENERAL INFO

Title: 000076819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48495
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: -583.247574678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9369 -0.4435 0.0368 4.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5771 -66.6908 -82.5491 -8.1867 0.4419 -0.6344

JOB |

Energies

Energy Value Units
SCF Done: -583.247564323 Eh
Zero-point correction 0.170663 Eh
Thermal correction to Energy 0.181789 Eh
Thermal correction to Enthalpy 0.182733 Eh
Thermal correction to Gibbs Free Energy 0.133425 Eh
Sum of electronic and zero-point Energies -583.076901 Eh
Sum of electronic and thermal Energies -583.065775 Eh
Sum of electronic and thermal Enthalpies -583.064831 Eh
Sum of electronic and thermal Free Energies -583.114139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9427 0.3751 0.0032 4.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3534 -66.9046 -82.5747 7.7160 0.0030 -0.0003

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