GENERAL INFO

Title: 000135180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 8 O 3
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: -1475.17943076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5599 0.2211 -0.2058 6.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8134 -183.3167 -181.9912 -10.1370 -5.7193 1.8535

JOB |

Energies

Energy Value Units
SCF Done: -1475.17944000 Eh
Zero-point correction 0.415655 Eh
Thermal correction to Energy 0.445071 Eh
Thermal correction to Enthalpy 0.446015 Eh
Thermal correction to Gibbs Free Energy 0.352494 Eh
Sum of electronic and zero-point Energies -1474.763785 Eh
Sum of electronic and thermal Energies -1474.734369 Eh
Sum of electronic and thermal Enthalpies -1474.733425 Eh
Sum of electronic and thermal Free Energies -1474.826946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5618 -0.2436 -0.0565 6.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7113 -183.1673 -181.8199 -9.8979 5.2148 -2.1430

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