GENERAL INFO

Title: 000227088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143480
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: -1140.08228579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0012 3.7237 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0231 -130.4296 -144.2635 1.6545 -0.0195 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -1140.08230448 Eh
Zero-point correction 0.344656 Eh
Thermal correction to Energy 0.369962 Eh
Thermal correction to Enthalpy 0.370906 Eh
Thermal correction to Gibbs Free Energy 0.286431 Eh
Sum of electronic and zero-point Energies -1139.737648 Eh
Sum of electronic and thermal Energies -1139.712343 Eh
Sum of electronic and thermal Enthalpies -1139.711399 Eh
Sum of electronic and thermal Free Energies -1139.795874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0011 -3.7232 3.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8435 -130.6082 -145.2796 -0.3504 0.0118 0.0210

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