GENERAL INFO

Title: 000260581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O2
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: -812.017506369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5494 7.6044 0.0115 7.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7075 -97.2343 -101.9606 -3.0887 -0.0078 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -812.017513319 Eh
Zero-point correction 0.231193 Eh
Thermal correction to Energy 0.247126 Eh
Thermal correction to Enthalpy 0.248070 Eh
Thermal correction to Gibbs Free Energy 0.186492 Eh
Sum of electronic and zero-point Energies -811.786320 Eh
Sum of electronic and thermal Energies -811.770388 Eh
Sum of electronic and thermal Enthalpies -811.769444 Eh
Sum of electronic and thermal Free Energies -811.831021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3824 7.6365 0.0015 7.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5468 -97.5991 -101.9604 4.5464 -0.0007 -0.0005

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