GENERAL INFO

Title: 000254843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3
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: -885.966105591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2384 1.5078 -1.8801 2.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2590 -108.8274 -108.5341 0.6470 0.5407 1.6591

JOB |

Energies

Energy Value Units
SCF Done: -885.966068192 Eh
Zero-point correction 0.218482 Eh
Thermal correction to Energy 0.231632 Eh
Thermal correction to Enthalpy 0.232576 Eh
Thermal correction to Gibbs Free Energy 0.179111 Eh
Sum of electronic and zero-point Energies -885.747586 Eh
Sum of electronic and thermal Energies -885.734436 Eh
Sum of electronic and thermal Enthalpies -885.733492 Eh
Sum of electronic and thermal Free Energies -885.786957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -2.3900 -0.3780 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4593 -110.0915 -106.8979 -1.7122 1.3900 0.0843

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