GENERAL INFO

Title: 000280936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O5
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: -1056.97701251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -8.8859 0.0053 8.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5618 -114.4390 -116.9383 -0.0247 -28.6519 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1056.97702248 Eh
Zero-point correction 0.217563 Eh
Thermal correction to Energy 0.235386 Eh
Thermal correction to Enthalpy 0.236331 Eh
Thermal correction to Gibbs Free Energy 0.169982 Eh
Sum of electronic and zero-point Energies -1056.759459 Eh
Sum of electronic and thermal Energies -1056.741636 Eh
Sum of electronic and thermal Enthalpies -1056.740692 Eh
Sum of electronic and thermal Free Energies -1056.807041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 8.8860 0.0002 8.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2823 -114.0649 -118.2169 -0.0174 29.4517 0.0042

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