GENERAL INFO

Title: 000283176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O4
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: -850.431846288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0428 9.5161 0.0010 11.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6598 -98.3916 -96.7599 10.8499 0.0085 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -850.431847099 Eh
Zero-point correction 0.185156 Eh
Thermal correction to Energy 0.200274 Eh
Thermal correction to Enthalpy 0.201218 Eh
Thermal correction to Gibbs Free Energy 0.141960 Eh
Sum of electronic and zero-point Energies -850.246691 Eh
Sum of electronic and thermal Energies -850.231574 Eh
Sum of electronic and thermal Enthalpies -850.230629 Eh
Sum of electronic and thermal Free Energies -850.289887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3470 9.3157 0.0010 11.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5445 -99.1068 -96.7601 10.8800 0.0084 -0.0022

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