GENERAL INFO

Title: 000253658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192608
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: -965.850391568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3630 0.8158 1.2115 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9503 -115.2472 -111.9676 12.5655 31.6911 5.2498

JOB |

Energies

Energy Value Units
SCF Done: -965.850384921 Eh
Zero-point correction 0.224195 Eh
Thermal correction to Energy 0.241983 Eh
Thermal correction to Enthalpy 0.242927 Eh
Thermal correction to Gibbs Free Energy 0.175122 Eh
Sum of electronic and zero-point Energies -965.626190 Eh
Sum of electronic and thermal Energies -965.608402 Eh
Sum of electronic and thermal Enthalpies -965.607458 Eh
Sum of electronic and thermal Free Energies -965.675263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4846 -1.2234 0.2155 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1862 -113.7443 -118.5115 -34.2106 1.9684 0.3843

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