GENERAL INFO

Title: 000250658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O3
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: -716.618545866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5305 -0.0114 -0.3538 3.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1997 -84.1541 -78.1362 2.7032 13.7786 2.8085

JOB |

Energies

Energy Value Units
SCF Done: -716.618532129 Eh
Zero-point correction 0.183851 Eh
Thermal correction to Energy 0.197568 Eh
Thermal correction to Enthalpy 0.198513 Eh
Thermal correction to Gibbs Free Energy 0.141899 Eh
Sum of electronic and zero-point Energies -716.434681 Eh
Sum of electronic and thermal Energies -716.420964 Eh
Sum of electronic and thermal Enthalpies -716.420020 Eh
Sum of electronic and thermal Free Energies -716.476633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5388 -0.0472 -0.2528 3.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0734 -84.3089 -78.8757 2.6451 -13.8799 -2.4449

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