GENERAL INFO

Title: 000266750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O5
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: -1173.48681356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3593 -2.0733 0.4830 10.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3653 -130.9879 -148.0625 5.1006 3.8519 1.8947

JOB |

Energies

Energy Value Units
SCF Done: -1173.48675299 Eh
Zero-point correction 0.277357 Eh
Thermal correction to Energy 0.297834 Eh
Thermal correction to Enthalpy 0.298778 Eh
Thermal correction to Gibbs Free Energy 0.226071 Eh
Sum of electronic and zero-point Energies -1173.209396 Eh
Sum of electronic and thermal Energies -1173.188919 Eh
Sum of electronic and thermal Enthalpies -1173.187975 Eh
Sum of electronic and thermal Free Energies -1173.260682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2692 -2.3406 -0.9522 10.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8965 -148.7556 -132.4663 -4.3706 9.1912 4.1374

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