GENERAL INFO

Title: 000247926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150907
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: -1061.66447320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 0.0333 -1.1229 1.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7343 -142.8733 -128.7608 12.8959 0.3601 -1.2911

JOB |

Energies

Energy Value Units
SCF Done: -1061.66448462 Eh
Zero-point correction 0.292188 Eh
Thermal correction to Energy 0.313697 Eh
Thermal correction to Enthalpy 0.314641 Eh
Thermal correction to Gibbs Free Energy 0.240800 Eh
Sum of electronic and zero-point Energies -1061.372297 Eh
Sum of electronic and thermal Energies -1061.350788 Eh
Sum of electronic and thermal Enthalpies -1061.349843 Eh
Sum of electronic and thermal Free Energies -1061.423685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -0.0295 -1.1229 1.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6419 -141.0560 -128.5392 14.6017 -0.0328 -0.0625

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