GENERAL INFO

Title: 000280234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O4
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: -1102.04632116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3236 -5.7263 1.9764 7.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2734 -133.0165 -139.2448 -34.6895 10.1837 -1.2454

JOB |

Energies

Energy Value Units
SCF Done: -1102.04631702 Eh
Zero-point correction 0.341552 Eh
Thermal correction to Energy 0.364582 Eh
Thermal correction to Enthalpy 0.365526 Eh
Thermal correction to Gibbs Free Energy 0.286290 Eh
Sum of electronic and zero-point Energies -1101.704765 Eh
Sum of electronic and thermal Energies -1101.681735 Eh
Sum of electronic and thermal Enthalpies -1101.680791 Eh
Sum of electronic and thermal Free Energies -1101.760027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2838 5.8090 1.8153 7.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9969 -132.6956 -139.6285 -34.3045 -8.5712 0.5629

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