GENERAL INFO

Title: 000148542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -809.845130664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9773 1.1613 -0.2077 3.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2681 -71.6404 -98.3385 -5.9705 1.1323 2.7552

JOB |

Energies

Energy Value Units
SCF Done: -809.845126071 Eh
Zero-point correction 0.202625 Eh
Thermal correction to Energy 0.218155 Eh
Thermal correction to Enthalpy 0.219100 Eh
Thermal correction to Gibbs Free Energy 0.160073 Eh
Sum of electronic and zero-point Energies -809.642501 Eh
Sum of electronic and thermal Energies -809.626971 Eh
Sum of electronic and thermal Enthalpies -809.626027 Eh
Sum of electronic and thermal Free Energies -809.685053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9967 -1.1258 0.0907 3.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8858 -72.1690 -98.2940 5.8645 -0.9051 3.4355

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