GENERAL INFO

Title: 000283579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178345
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: -1684.80215169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2763 0.7018 0.0482 2.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4244 -169.6957 -194.9557 -33.8761 7.1219 -18.1371

JOB |

Energies

Energy Value Units
SCF Done: -1684.80219738 Eh
Zero-point correction 0.453139 Eh
Thermal correction to Energy 0.487408 Eh
Thermal correction to Enthalpy 0.488352 Eh
Thermal correction to Gibbs Free Energy 0.384367 Eh
Sum of electronic and zero-point Energies -1684.349058 Eh
Sum of electronic and thermal Energies -1684.314789 Eh
Sum of electronic and thermal Enthalpies -1684.313845 Eh
Sum of electronic and thermal Free Energies -1684.417831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2274 -0.7481 0.3918 2.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7153 -158.5570 -202.8898 -32.1526 3.4552 4.9991

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