GENERAL INFO

Title: 000134809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70304
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: -808.712445324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4973 -4.1235 -2.5391 14.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3293 -77.6494 -91.1957 9.5044 7.9953 -3.7034

JOB |

Energies

Energy Value Units
SCF Done: -808.712444487 Eh
Zero-point correction 0.182284 Eh
Thermal correction to Energy 0.196407 Eh
Thermal correction to Enthalpy 0.197351 Eh
Thermal correction to Gibbs Free Energy 0.140434 Eh
Sum of electronic and zero-point Energies -808.530160 Eh
Sum of electronic and thermal Energies -808.516037 Eh
Sum of electronic and thermal Enthalpies -808.515093 Eh
Sum of electronic and thermal Free Energies -808.572011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4624 3.7991 -3.1558 14.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5787 -78.8059 -91.4614 11.4805 -7.9832 4.0067

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