GENERAL INFO

Title: 000004532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 4
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: -1062.71217813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4214 1.4790 -3.5526 4.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3068 -112.4206 -143.8970 11.6626 -9.0926 3.4486

JOB |

Energies

Energy Value Units
SCF Done: -1062.71218609 Eh
Zero-point correction 0.311267 Eh
Thermal correction to Energy 0.333991 Eh
Thermal correction to Enthalpy 0.334935 Eh
Thermal correction to Gibbs Free Energy 0.254824 Eh
Sum of electronic and zero-point Energies -1062.400919 Eh
Sum of electronic and thermal Energies -1062.378195 Eh
Sum of electronic and thermal Enthalpies -1062.377251 Eh
Sum of electronic and thermal Free Energies -1062.457362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0251 -3.1898 -2.5301 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3484 -125.4117 -135.6729 15.1276 1.0373 -14.5295

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