GENERAL INFO

Title: 000261550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O4
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: -1004.03267352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8262 -1.6505 1.9400 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5262 -126.0643 -122.0060 -26.1658 -0.0601 8.1890

JOB |

Energies

Energy Value Units
SCF Done: -1004.03266312 Eh
Zero-point correction 0.233348 Eh
Thermal correction to Energy 0.250800 Eh
Thermal correction to Enthalpy 0.251744 Eh
Thermal correction to Gibbs Free Energy 0.185970 Eh
Sum of electronic and zero-point Energies -1003.799315 Eh
Sum of electronic and thermal Energies -1003.781863 Eh
Sum of electronic and thermal Enthalpies -1003.780919 Eh
Sum of electronic and thermal Free Energies -1003.846693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7589 1.0735 -2.4185 4.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4269 -121.6782 -127.1811 24.9113 -6.4213 8.8445

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