GENERAL INFO

Title: 000294170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O3
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: -830.764425329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 -4.8193 0.1127 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0060 -86.4371 -101.1626 5.0631 -0.0867 -0.3161

JOB |

Energies

Energy Value Units
SCF Done: -830.764412571 Eh
Zero-point correction 0.200661 Eh
Thermal correction to Energy 0.215815 Eh
Thermal correction to Enthalpy 0.216759 Eh
Thermal correction to Gibbs Free Energy 0.158027 Eh
Sum of electronic and zero-point Energies -830.563751 Eh
Sum of electronic and thermal Energies -830.548598 Eh
Sum of electronic and thermal Enthalpies -830.547654 Eh
Sum of electronic and thermal Free Energies -830.606385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2608 -4.8166 0.0059 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2513 -86.7559 -101.1693 5.4244 0.0176 0.0011

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