GENERAL INFO

Title: 000090352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 O 4
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: -883.693485400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0245 0.0712 -0.0417 6.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2456 -92.3376 -97.9771 18.3456 0.1814 -0.0624

JOB |

Energies

Energy Value Units
SCF Done: -883.693485364 Eh
Zero-point correction 0.182010 Eh
Thermal correction to Energy 0.197878 Eh
Thermal correction to Enthalpy 0.198822 Eh
Thermal correction to Gibbs Free Energy 0.136333 Eh
Sum of electronic and zero-point Energies -883.511475 Eh
Sum of electronic and thermal Energies -883.495607 Eh
Sum of electronic and thermal Enthalpies -883.494663 Eh
Sum of electronic and thermal Free Energies -883.557152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0245 -0.0777 0.0409 6.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2324 -92.3717 -97.9772 -18.1572 -0.1860 -0.0651

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