GENERAL INFO

Title: 000005823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 O 3
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: -808.670963701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6692 -1.9734 0.3145 12.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6524 -84.0099 -95.9962 4.6220 1.4809 0.4775

JOB |

Energies

Energy Value Units
SCF Done: -808.670967983 Eh
Zero-point correction 0.182263 Eh
Thermal correction to Energy 0.196701 Eh
Thermal correction to Enthalpy 0.197646 Eh
Thermal correction to Gibbs Free Energy 0.139790 Eh
Sum of electronic and zero-point Energies -808.488705 Eh
Sum of electronic and thermal Energies -808.474266 Eh
Sum of electronic and thermal Enthalpies -808.473322 Eh
Sum of electronic and thermal Free Energies -808.531178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6508 -2.1115 0.0042 12.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8319 -84.0024 -96.0779 4.4941 0.0482 0.0274

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