GENERAL INFO

Title: 000124855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 5
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: -1134.36871609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6932 -4.9898 0.2904 5.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7775 -131.5637 -131.4155 -19.0937 1.3136 0.0355

JOB |

Energies

Energy Value Units
SCF Done: -1134.36870175 Eh
Zero-point correction 0.250636 Eh
Thermal correction to Energy 0.270895 Eh
Thermal correction to Enthalpy 0.271839 Eh
Thermal correction to Gibbs Free Energy 0.196983 Eh
Sum of electronic and zero-point Energies -1134.118066 Eh
Sum of electronic and thermal Energies -1134.097807 Eh
Sum of electronic and thermal Enthalpies -1134.096863 Eh
Sum of electronic and thermal Free Energies -1134.171719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6064 5.0436 0.0605 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3500 -130.5256 -131.4240 -18.8737 -0.1351 -0.3567

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