GENERAL INFO

Title: 000269634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O4
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: -1043.21258342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1504 1.4763 -1.1838 11.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9738 -129.0290 -128.0614 17.4704 0.7630 -2.5616

JOB |

Energies

Energy Value Units
SCF Done: -1043.21258614 Eh
Zero-point correction 0.261135 Eh
Thermal correction to Energy 0.279943 Eh
Thermal correction to Enthalpy 0.280887 Eh
Thermal correction to Gibbs Free Energy 0.211154 Eh
Sum of electronic and zero-point Energies -1042.951451 Eh
Sum of electronic and thermal Energies -1042.932643 Eh
Sum of electronic and thermal Enthalpies -1042.931699 Eh
Sum of electronic and thermal Free Energies -1043.001432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2474 1.1888 -0.0328 11.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8965 -125.0616 -130.0091 10.0607 13.8329 1.3046

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