GENERAL INFO

Title: 000239966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152846
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: -809.608131602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4436 -1.6277 0.4572 1.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5453 -104.1940 -102.0118 5.9681 -1.7193 0.5795

JOB |

Energies

Energy Value Units
SCF Done: -809.608112984 Eh
Zero-point correction 0.189957 Eh
Thermal correction to Energy 0.203393 Eh
Thermal correction to Enthalpy 0.204337 Eh
Thermal correction to Gibbs Free Energy 0.148968 Eh
Sum of electronic and zero-point Energies -809.418156 Eh
Sum of electronic and thermal Energies -809.404720 Eh
Sum of electronic and thermal Enthalpies -809.403776 Eh
Sum of electronic and thermal Free Energies -809.459145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4936 1.6765 0.0196 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8614 -103.8205 -101.8684 6.8451 0.0079 0.0215

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