GENERAL INFO

Title: 000267815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O2
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: -733.456283708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8550 0.0275 -1.6594 2.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1315 -67.3057 -87.5990 -10.6856 0.4327 1.2300

JOB |

Energies

Energy Value Units
SCF Done: -733.456266294 Eh
Zero-point correction 0.177532 Eh
Thermal correction to Energy 0.190529 Eh
Thermal correction to Enthalpy 0.191473 Eh
Thermal correction to Gibbs Free Energy 0.137975 Eh
Sum of electronic and zero-point Energies -733.278734 Eh
Sum of electronic and thermal Energies -733.265737 Eh
Sum of electronic and thermal Enthalpies -733.264793 Eh
Sum of electronic and thermal Free Energies -733.318291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8386 1.4539 1.8379 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8669 -79.6199 -87.9513 -20.2642 -1.6062 -3.5160

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