GENERAL INFO

Title: 000215622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127293
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: -811.924426622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8864 -1.4133 -0.3770 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7151 -94.9720 -97.1465 -5.7126 -3.0819 0.2318

JOB |

Energies

Energy Value Units
SCF Done: -811.924389117 Eh
Zero-point correction 0.230696 Eh
Thermal correction to Energy 0.247353 Eh
Thermal correction to Enthalpy 0.248297 Eh
Thermal correction to Gibbs Free Energy 0.182813 Eh
Sum of electronic and zero-point Energies -811.693693 Eh
Sum of electronic and thermal Energies -811.677037 Eh
Sum of electronic and thermal Enthalpies -811.676092 Eh
Sum of electronic and thermal Free Energies -811.741576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0051 0.8832 0.6472 4.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9443 -93.6515 -97.8635 1.1450 5.0910 0.4626

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