GENERAL INFO

Title: 000147375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 7
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: -1230.49614745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4485 2.5929 0.1663 2.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9609 -125.2103 -136.2096 55.1365 0.9454 3.5757

JOB |

Energies

Energy Value Units
SCF Done: -1230.49612656 Eh
Zero-point correction 0.260831 Eh
Thermal correction to Energy 0.284584 Eh
Thermal correction to Enthalpy 0.285529 Eh
Thermal correction to Gibbs Free Energy 0.200747 Eh
Sum of electronic and zero-point Energies -1230.235295 Eh
Sum of electronic and thermal Energies -1230.211542 Eh
Sum of electronic and thermal Enthalpies -1230.210598 Eh
Sum of electronic and thermal Free Energies -1230.295379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 2.5530 0.0157 2.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6942 -115.6769 -136.5163 48.6710 0.1089 0.0056

Report data Creative Commons License
This HTML file Creative Commons License