GENERAL INFO

Title: 000290715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N5O2
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: -809.686703424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2388 -3.5962 -0.0542 3.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5892 -82.1379 -101.7153 -1.8190 1.6397 0.7388

JOB |

Energies

Energy Value Units
SCF Done: -809.686682482 Eh
Zero-point correction 0.189723 Eh
Thermal correction to Energy 0.203975 Eh
Thermal correction to Enthalpy 0.204919 Eh
Thermal correction to Gibbs Free Energy 0.146461 Eh
Sum of electronic and zero-point Energies -809.496960 Eh
Sum of electronic and thermal Energies -809.482708 Eh
Sum of electronic and thermal Enthalpies -809.481764 Eh
Sum of electronic and thermal Free Energies -809.540222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0172 -3.6653 0.0177 3.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7304 -81.4764 -101.8660 -2.0280 0.0031 0.1337

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