GENERAL INFO

Title: 000266932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O7
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: -1326.34553508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4525 -1.4865 0.2624 1.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7162 -145.1762 -155.3826 -13.0925 3.0421 -16.9423

JOB |

Energies

Energy Value Units
SCF Done: -1326.34557319 Eh
Zero-point correction 0.328819 Eh
Thermal correction to Energy 0.355108 Eh
Thermal correction to Enthalpy 0.356053 Eh
Thermal correction to Gibbs Free Energy 0.269220 Eh
Sum of electronic and zero-point Energies -1326.016754 Eh
Sum of electronic and thermal Energies -1325.990465 Eh
Sum of electronic and thermal Enthalpies -1325.989521 Eh
Sum of electronic and thermal Free Energies -1326.076353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1490 1.5176 -0.3978 1.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8847 -151.0440 -155.2391 15.0320 -3.4485 -13.8753

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