GENERAL INFO

Title: 000287700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O5
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: -945.331535273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 -0.7911 0.9610 1.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6532 -115.4898 -91.6791 -5.7776 9.0675 -0.1172

JOB |

Energies

Energy Value Units
SCF Done: -945.331501806 Eh
Zero-point correction 0.247436 Eh
Thermal correction to Energy 0.265258 Eh
Thermal correction to Enthalpy 0.266202 Eh
Thermal correction to Gibbs Free Energy 0.201586 Eh
Sum of electronic and zero-point Energies -945.084065 Eh
Sum of electronic and thermal Energies -945.066244 Eh
Sum of electronic and thermal Enthalpies -945.065300 Eh
Sum of electronic and thermal Free Energies -945.129916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 -1.0950 -0.5924 1.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8876 -93.6221 -113.4394 -11.8200 -3.3926 -2.7774

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