GENERAL INFO

Title: 000286481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O5
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: -1075.54217032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2759 -2.7352 0.5510 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2859 -121.9982 -124.1830 -4.9487 7.6797 -0.7146

JOB |

Energies

Energy Value Units
SCF Done: -1075.54216060 Eh
Zero-point correction 0.253006 Eh
Thermal correction to Energy 0.271622 Eh
Thermal correction to Enthalpy 0.272566 Eh
Thermal correction to Gibbs Free Energy 0.204602 Eh
Sum of electronic and zero-point Energies -1075.289154 Eh
Sum of electronic and thermal Energies -1075.270539 Eh
Sum of electronic and thermal Enthalpies -1075.269595 Eh
Sum of electronic and thermal Free Energies -1075.337559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2779 -2.6520 -0.8671 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8570 -121.9062 -124.5104 3.9051 7.3025 0.7962

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