GENERAL INFO

Title: 000228110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O4
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: -1062.66046186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9536 -1.1241 0.3743 9.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3677 -145.5977 -126.1331 -1.3402 -0.5474 0.5101

JOB |

Energies

Energy Value Units
SCF Done: -1062.66046223 Eh
Zero-point correction 0.308787 Eh
Thermal correction to Energy 0.331061 Eh
Thermal correction to Enthalpy 0.332005 Eh
Thermal correction to Gibbs Free Energy 0.256341 Eh
Sum of electronic and zero-point Energies -1062.351676 Eh
Sum of electronic and thermal Energies -1062.329401 Eh
Sum of electronic and thermal Enthalpies -1062.328457 Eh
Sum of electronic and thermal Free Energies -1062.404122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9594 -1.0604 -0.4172 9.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0427 -145.5818 -126.1564 1.4352 -0.8065 -0.6571

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