GENERAL INFO

Title: 000278932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N7O5
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: -1534.58619222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8874 -1.0247 -0.5660 4.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1111 -180.5162 -185.5561 16.1221 -0.4264 -14.5782

JOB |

Energies

Energy Value Units
SCF Done: -1534.58605683 Eh
Zero-point correction 0.450232 Eh
Thermal correction to Energy 0.480300 Eh
Thermal correction to Enthalpy 0.481244 Eh
Thermal correction to Gibbs Free Energy 0.387518 Eh
Sum of electronic and zero-point Energies -1534.135825 Eh
Sum of electronic and thermal Energies -1534.105757 Eh
Sum of electronic and thermal Enthalpies -1534.104813 Eh
Sum of electronic and thermal Free Energies -1534.198539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0698 -2.5882 0.5933 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9678 -193.0373 -188.4771 -15.2523 -4.6795 12.8207

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