GENERAL INFO

Title: 000263722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
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: -1019.85065480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9133 -5.6199 -0.0429 5.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8710 -113.5061 -139.6572 -0.2267 10.4862 -1.3734

JOB |

Energies

Energy Value Units
SCF Done: -1019.85072792 Eh
Zero-point correction 0.208527 Eh
Thermal correction to Energy 0.231231 Eh
Thermal correction to Enthalpy 0.232175 Eh
Thermal correction to Gibbs Free Energy 0.154779 Eh
Sum of electronic and zero-point Energies -1019.642201 Eh
Sum of electronic and thermal Energies -1019.619497 Eh
Sum of electronic and thermal Enthalpies -1019.618553 Eh
Sum of electronic and thermal Free Energies -1019.695949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -5.6927 -0.0248 5.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4277 -119.5230 -141.0487 -0.0620 8.5135 0.2317

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