GENERAL INFO

Title: 000255368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156587
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: -830.704306279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0949 -1.6733 -2.2914 6.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9028 -107.9476 -97.9105 0.0746 3.9263 0.8442

JOB |

Energies

Energy Value Units
SCF Done: -830.704308323 Eh
Zero-point correction 0.202363 Eh
Thermal correction to Energy 0.215049 Eh
Thermal correction to Enthalpy 0.215993 Eh
Thermal correction to Gibbs Free Energy 0.161984 Eh
Sum of electronic and zero-point Energies -830.501946 Eh
Sum of electronic and thermal Energies -830.489260 Eh
Sum of electronic and thermal Enthalpies -830.488315 Eh
Sum of electronic and thermal Free Energies -830.542324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0879 -1.6198 -2.3481 6.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7625 -108.0277 -97.8253 -0.1866 3.8146 0.5394

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