GENERAL INFO

Title: 000105076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 2
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: -695.500326160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0257 -3.1311 0.3052 3.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4664 -96.8009 -83.0105 -16.0685 -11.9719 -4.1433

JOB |

Energies

Energy Value Units
SCF Done: -695.500293244 Eh
Zero-point correction 0.172956 Eh
Thermal correction to Energy 0.185611 Eh
Thermal correction to Enthalpy 0.186555 Eh
Thermal correction to Gibbs Free Energy 0.133275 Eh
Sum of electronic and zero-point Energies -695.327337 Eh
Sum of electronic and thermal Energies -695.314682 Eh
Sum of electronic and thermal Enthalpies -695.313738 Eh
Sum of electronic and thermal Free Energies -695.367018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9951 -3.0451 -0.8307 3.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1574 -97.2748 -81.7403 18.8314 -9.5171 1.1243

Report data Creative Commons License
This HTML file Creative Commons License