GENERAL INFO

Title: 000240696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O5
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: -1136.62922978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1314 -0.8600 0.2356 12.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4586 -141.3615 -132.8340 9.2462 4.4219 -0.9656

JOB |

Energies

Energy Value Units
SCF Done: -1136.62921722 Eh
Zero-point correction 0.294976 Eh
Thermal correction to Energy 0.316277 Eh
Thermal correction to Enthalpy 0.317221 Eh
Thermal correction to Gibbs Free Energy 0.242628 Eh
Sum of electronic and zero-point Energies -1136.334241 Eh
Sum of electronic and thermal Energies -1136.312940 Eh
Sum of electronic and thermal Enthalpies -1136.311996 Eh
Sum of electronic and thermal Free Energies -1136.386590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0974 -1.2737 0.0878 12.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9434 -140.3763 -132.8497 9.4362 0.4792 1.6543

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