GENERAL INFO

Title: 000072729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1099.55360099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8220 -3.2055 -0.4776 5.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7456 -143.8151 -130.6291 -20.7705 -3.5104 -0.2166

JOB |

Energies

Energy Value Units
SCF Done: -1099.55359947 Eh
Zero-point correction 0.293055 Eh
Thermal correction to Energy 0.314542 Eh
Thermal correction to Enthalpy 0.315486 Eh
Thermal correction to Gibbs Free Energy 0.241105 Eh
Sum of electronic and zero-point Energies -1099.260545 Eh
Sum of electronic and thermal Energies -1099.239058 Eh
Sum of electronic and thermal Enthalpies -1099.238114 Eh
Sum of electronic and thermal Free Energies -1099.312494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0563 -2.9419 -0.0793 5.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8188 -139.1368 -131.1418 -20.4815 -0.4665 0.1835

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