GENERAL INFO

Title: 000277141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N7O7
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: -1684.79774731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2536 -4.1679 6.8805 8.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5713 -201.1872 -197.1954 10.6921 1.1814 -7.0342

JOB |

Energies

Energy Value Units
SCF Done: -1684.79761450 Eh
Zero-point correction 0.453555 Eh
Thermal correction to Energy 0.487602 Eh
Thermal correction to Enthalpy 0.488546 Eh
Thermal correction to Gibbs Free Energy 0.384695 Eh
Sum of electronic and zero-point Energies -1684.344059 Eh
Sum of electronic and thermal Energies -1684.310013 Eh
Sum of electronic and thermal Enthalpies -1684.309068 Eh
Sum of electronic and thermal Free Energies -1684.412920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 -7.3083 -3.3195 8.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1080 -196.4979 -206.2349 0.0515 -3.4697 4.7929

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