GENERAL INFO

Title: 000290131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1077.67484148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8456 1.6681 -0.7887 2.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9329 -138.0714 -125.2131 -3.5650 -1.8131 -0.2144

JOB |

Energies

Energy Value Units
SCF Done: -1077.67487241 Eh
Zero-point correction 0.281269 Eh
Thermal correction to Energy 0.300487 Eh
Thermal correction to Enthalpy 0.301431 Eh
Thermal correction to Gibbs Free Energy 0.233470 Eh
Sum of electronic and zero-point Energies -1077.393603 Eh
Sum of electronic and thermal Energies -1077.374385 Eh
Sum of electronic and thermal Enthalpies -1077.373441 Eh
Sum of electronic and thermal Free Energies -1077.441402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3116 1.0047 -1.1789 2.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1522 -125.0447 -137.2597 -3.0004 5.8985 1.3245

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