GENERAL INFO

Title: 000264326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O4
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: -1061.58014130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3759 7.7385 1.0801 8.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4117 -151.2109 -121.6514 -1.9449 1.9269 10.2544

JOB |

Energies

Energy Value Units
SCF Done: -1061.58007142 Eh
Zero-point correction 0.292415 Eh
Thermal correction to Energy 0.312934 Eh
Thermal correction to Enthalpy 0.313878 Eh
Thermal correction to Gibbs Free Energy 0.242041 Eh
Sum of electronic and zero-point Energies -1061.287656 Eh
Sum of electronic and thermal Energies -1061.267138 Eh
Sum of electronic and thermal Enthalpies -1061.266194 Eh
Sum of electronic and thermal Free Energies -1061.338031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9204 -4.5633 3.3886 8.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1528 -151.9661 -119.2851 7.0458 -1.4716 2.0655

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