GENERAL INFO

Title: 000132284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 5 O 6
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: -1496.77827108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5802 4.7927 -6.7296 8.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7448 -174.7394 -183.8499 -41.0034 -2.9238 -0.4560

JOB |

Energies

Energy Value Units
SCF Done: -1496.77821916 Eh
Zero-point correction 0.372876 Eh
Thermal correction to Energy 0.401614 Eh
Thermal correction to Enthalpy 0.402558 Eh
Thermal correction to Gibbs Free Energy 0.305456 Eh
Sum of electronic and zero-point Energies -1496.405343 Eh
Sum of electronic and thermal Energies -1496.376605 Eh
Sum of electronic and thermal Enthalpies -1496.375661 Eh
Sum of electronic and thermal Free Energies -1496.472763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6371 -7.0284 -4.3222 8.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5628 -176.7331 -183.2298 -38.3912 19.3584 -1.3448

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