GENERAL INFO

Title: 000228590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O5
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: -941.639205346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8811 1.3287 -2.1225 4.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6726 -104.6145 -99.1859 -7.0185 15.7359 0.8654

JOB |

Energies

Energy Value Units
SCF Done: -941.639183288 Eh
Zero-point correction 0.176527 Eh
Thermal correction to Energy 0.192454 Eh
Thermal correction to Enthalpy 0.193398 Eh
Thermal correction to Gibbs Free Energy 0.131505 Eh
Sum of electronic and zero-point Energies -941.462657 Eh
Sum of electronic and thermal Energies -941.446730 Eh
Sum of electronic and thermal Enthalpies -941.445785 Eh
Sum of electronic and thermal Free Energies -941.507679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 -2.3664 -0.0869 4.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9207 -100.4088 -101.8430 15.0222 -1.3908 -3.3650

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