GENERAL INFO

Title: 000285994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178842
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: -733.433357231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 2.6725 0.9101 3.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2356 -97.1916 -83.4526 8.6272 -1.2897 0.1789

JOB |

Energies

Energy Value Units
SCF Done: -733.433340261 Eh
Zero-point correction 0.173719 Eh
Thermal correction to Energy 0.187473 Eh
Thermal correction to Enthalpy 0.188417 Eh
Thermal correction to Gibbs Free Energy 0.131794 Eh
Sum of electronic and zero-point Energies -733.259621 Eh
Sum of electronic and thermal Energies -733.245867 Eh
Sum of electronic and thermal Enthalpies -733.244923 Eh
Sum of electronic and thermal Free Energies -733.301546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6237 -2.6783 -0.4536 3.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4136 -98.8918 -84.1731 -6.6033 2.2074 3.1092

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