GENERAL INFO

Title: 000280475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O3
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: -831.755733472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4635 -0.0143 0.2755 8.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9006 -90.1975 -97.0851 -6.1015 -0.2692 -2.7865

JOB |

Energies

Energy Value Units
SCF Done: -831.755789042 Eh
Zero-point correction 0.221003 Eh
Thermal correction to Energy 0.235768 Eh
Thermal correction to Enthalpy 0.236712 Eh
Thermal correction to Gibbs Free Energy 0.176884 Eh
Sum of electronic and zero-point Energies -831.534786 Eh
Sum of electronic and thermal Energies -831.520021 Eh
Sum of electronic and thermal Enthalpies -831.519077 Eh
Sum of electronic and thermal Free Energies -831.578905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4665 -0.0461 -0.1538 8.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8253 -89.2939 -98.0074 5.9408 -1.4300 0.2808

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