GENERAL INFO

Title: 000262664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O5
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: -1080.37668494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1994 -1.6734 -4.5935 5.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9602 -120.6973 -134.3554 5.7459 -6.1398 -4.9067

JOB |

Energies

Energy Value Units
SCF Done: -1080.37667348 Eh
Zero-point correction 0.257698 Eh
Thermal correction to Energy 0.277623 Eh
Thermal correction to Enthalpy 0.278567 Eh
Thermal correction to Gibbs Free Energy 0.204250 Eh
Sum of electronic and zero-point Energies -1080.118975 Eh
Sum of electronic and thermal Energies -1080.099051 Eh
Sum of electronic and thermal Enthalpies -1080.098107 Eh
Sum of electronic and thermal Free Energies -1080.172423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 1.9003 -4.4830 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5714 -121.9395 -133.3139 8.1752 -0.1180 6.3346

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