GENERAL INFO

Title: 000072440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 8 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: -1587.54770642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9758 -0.5453 -0.1815 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8977 -172.0785 -186.1754 -30.6829 32.3929 16.8092

JOB |

Energies

Energy Value Units
SCF Done: -1587.54749762 Eh
Zero-point correction 0.419401 Eh
Thermal correction to Energy 0.449728 Eh
Thermal correction to Enthalpy 0.450672 Eh
Thermal correction to Gibbs Free Energy 0.352351 Eh
Sum of electronic and zero-point Energies -1587.128096 Eh
Sum of electronic and thermal Energies -1587.097769 Eh
Sum of electronic and thermal Enthalpies -1587.096825 Eh
Sum of electronic and thermal Free Energies -1587.195146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9679 -0.6315 0.0855 5.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1046 -165.2424 -192.7369 23.2007 38.0532 -12.1330

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