GENERAL INFO

Title: 000297287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N5O8
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: -1650.46053315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2356 -3.1979 -3.6832 11.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6288 -204.4898 -202.9653 1.2151 25.6331 -19.4898

JOB |

Energies

Energy Value Units
SCF Done: -1650.46042471 Eh
Zero-point correction 0.440629 Eh
Thermal correction to Energy 0.475069 Eh
Thermal correction to Enthalpy 0.476013 Eh
Thermal correction to Gibbs Free Energy 0.366376 Eh
Sum of electronic and zero-point Energies -1650.019796 Eh
Sum of electronic and thermal Energies -1649.985355 Eh
Sum of electronic and thermal Enthalpies -1649.984411 Eh
Sum of electronic and thermal Free Energies -1650.094049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3019 3.9590 2.5959 11.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7507 -213.3667 -196.0257 -5.2477 -26.1409 -17.5380

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