GENERAL INFO

Title: 000265297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O7
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: -1402.46699978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7754 -4.2381 -4.1625 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1027 -188.5850 -146.5274 2.3465 -10.8960 2.6521

JOB |

Energies

Energy Value Units
SCF Done: -1402.46700570 Eh
Zero-point correction 0.346356 Eh
Thermal correction to Energy 0.370918 Eh
Thermal correction to Enthalpy 0.371862 Eh
Thermal correction to Gibbs Free Energy 0.290328 Eh
Sum of electronic and zero-point Energies -1402.120650 Eh
Sum of electronic and thermal Energies -1402.096088 Eh
Sum of electronic and thermal Enthalpies -1402.095144 Eh
Sum of electronic and thermal Free Energies -1402.176678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7602 -4.4490 -3.9508 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1168 -186.4616 -153.7218 -3.8139 -13.2681 11.8674

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