GENERAL INFO

Title: 000290905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O4
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: -849.220867515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 0.2888 0.4702 0.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3841 -94.9262 -93.9114 -12.5351 -20.6181 3.6429

JOB |

Energies

Energy Value Units
SCF Done: -849.220874973 Eh
Zero-point correction 0.162725 Eh
Thermal correction to Energy 0.176365 Eh
Thermal correction to Enthalpy 0.177309 Eh
Thermal correction to Gibbs Free Energy 0.120082 Eh
Sum of electronic and zero-point Energies -849.058150 Eh
Sum of electronic and thermal Energies -849.044510 Eh
Sum of electronic and thermal Enthalpies -849.043566 Eh
Sum of electronic and thermal Free Energies -849.100793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 0.5745 -0.0479 0.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3692 -87.8626 -97.9772 20.4240 -0.0473 0.0078

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