GENERAL INFO

Title: 000126578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 5
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: -1174.78259610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 5.8093 -1.2273 6.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9944 -140.6550 -143.5982 -14.2589 5.6022 -3.5638

JOB |

Energies

Energy Value Units
SCF Done: -1174.78255083 Eh
Zero-point correction 0.301257 Eh
Thermal correction to Energy 0.323980 Eh
Thermal correction to Enthalpy 0.324924 Eh
Thermal correction to Gibbs Free Energy 0.243610 Eh
Sum of electronic and zero-point Energies -1174.481294 Eh
Sum of electronic and thermal Energies -1174.458571 Eh
Sum of electronic and thermal Enthalpies -1174.457627 Eh
Sum of electronic and thermal Free Energies -1174.538940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6849 -5.5392 -1.6387 6.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2105 -139.5450 -144.0835 -16.0523 -5.9457 2.7394

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