GENERAL INFO

Title: 000266833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O4
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: -1005.01191097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3462 -3.5779 4.3479 9.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3361 -126.6462 -113.7357 3.3252 5.4249 1.9633

JOB |

Energies

Energy Value Units
SCF Done: -1005.01188079 Eh
Zero-point correction 0.252237 Eh
Thermal correction to Energy 0.270746 Eh
Thermal correction to Enthalpy 0.271690 Eh
Thermal correction to Gibbs Free Energy 0.204348 Eh
Sum of electronic and zero-point Energies -1004.759643 Eh
Sum of electronic and thermal Energies -1004.741135 Eh
Sum of electronic and thermal Enthalpies -1004.740191 Eh
Sum of electronic and thermal Free Energies -1004.807533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9715 6.0659 0.5249 9.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0122 -120.6167 -119.2989 3.1920 -4.9641 -6.7237

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