GENERAL INFO

Title: 000241722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N5O6
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: -1378.74308802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6043 2.1146 -0.3453 6.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0278 -178.8540 -152.9719 2.0749 -9.7713 3.0401

JOB |

Energies

Energy Value Units
SCF Done: -1378.74307363 Eh
Zero-point correction 0.287389 Eh
Thermal correction to Energy 0.310965 Eh
Thermal correction to Enthalpy 0.311909 Eh
Thermal correction to Gibbs Free Energy 0.232442 Eh
Sum of electronic and zero-point Energies -1378.455685 Eh
Sum of electronic and thermal Energies -1378.432109 Eh
Sum of electronic and thermal Enthalpies -1378.431165 Eh
Sum of electronic and thermal Free Energies -1378.510632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3157 2.8832 -0.0874 6.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0020 -180.0531 -153.7289 3.9002 -10.4193 -1.7463

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