GENERAL INFO

Title: 000270877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O7
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: -1419.72934300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3413 -0.7011 0.0768 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2902 -151.2701 -166.4223 2.2851 9.9509 10.1865

JOB |

Energies

Energy Value Units
SCF Done: -1419.72931901 Eh
Zero-point correction 0.353725 Eh
Thermal correction to Energy 0.381256 Eh
Thermal correction to Enthalpy 0.382200 Eh
Thermal correction to Gibbs Free Energy 0.291813 Eh
Sum of electronic and zero-point Energies -1419.375594 Eh
Sum of electronic and thermal Energies -1419.348063 Eh
Sum of electronic and thermal Enthalpies -1419.347119 Eh
Sum of electronic and thermal Free Energies -1419.437506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 0.7490 0.0272 0.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2164 -152.1568 -164.6744 0.4158 -8.4057 -12.4485

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