GENERAL INFO

Title: 000289023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N7O4
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: -1303.60543808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1655 -2.2792 1.9092 8.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2388 -179.7407 -158.5683 -4.1299 6.2683 5.3078

JOB |

Energies

Energy Value Units
SCF Done: -1303.60540850 Eh
Zero-point correction 0.351932 Eh
Thermal correction to Energy 0.376549 Eh
Thermal correction to Enthalpy 0.377493 Eh
Thermal correction to Gibbs Free Energy 0.296074 Eh
Sum of electronic and zero-point Energies -1303.253476 Eh
Sum of electronic and thermal Energies -1303.228860 Eh
Sum of electronic and thermal Enthalpies -1303.227916 Eh
Sum of electronic and thermal Free Energies -1303.309334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2140 2.0376 1.9755 8.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5439 -179.3270 -157.9493 -5.8095 -4.2734 -2.3463

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