GENERAL INFO

Title: 000256356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O4
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: -965.794575507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0745 -2.3338 0.1800 9.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1168 -130.9666 -112.7371 7.9404 -0.2869 4.4305

JOB |

Energies

Energy Value Units
SCF Done: -965.794612297 Eh
Zero-point correction 0.224353 Eh
Thermal correction to Energy 0.241650 Eh
Thermal correction to Enthalpy 0.242594 Eh
Thermal correction to Gibbs Free Energy 0.176665 Eh
Sum of electronic and zero-point Energies -965.570259 Eh
Sum of electronic and thermal Energies -965.552962 Eh
Sum of electronic and thermal Enthalpies -965.552018 Eh
Sum of electronic and thermal Free Energies -965.617947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1426 -2.0130 -0.4311 9.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1295 -130.7572 -113.4167 -8.0638 -0.2855 -5.5850

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