GENERAL INFO

Title: 000228050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O4
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: -1140.15187551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6050 0.2617 -1.4388 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4389 -128.7341 -141.0347 -10.5281 3.5777 4.7044

JOB |

Energies

Energy Value Units
SCF Done: -1140.15182997 Eh
Zero-point correction 0.351077 Eh
Thermal correction to Energy 0.372969 Eh
Thermal correction to Enthalpy 0.373913 Eh
Thermal correction to Gibbs Free Energy 0.297712 Eh
Sum of electronic and zero-point Energies -1139.800753 Eh
Sum of electronic and thermal Energies -1139.778861 Eh
Sum of electronic and thermal Enthalpies -1139.777917 Eh
Sum of electronic and thermal Free Energies -1139.854118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4997 0.0620 -1.6343 2.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1908 -129.8563 -140.7170 -11.4462 3.7592 3.6419

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