GENERAL INFO

Title: 000280314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O4
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: -889.683240010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3845 9.2568 -0.3570 11.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6408 -105.9139 -103.1519 8.3372 0.4185 -1.0727

JOB |

Energies

Energy Value Units
SCF Done: -889.683235720 Eh
Zero-point correction 0.213379 Eh
Thermal correction to Energy 0.229781 Eh
Thermal correction to Enthalpy 0.230725 Eh
Thermal correction to Gibbs Free Energy 0.168413 Eh
Sum of electronic and zero-point Energies -889.469857 Eh
Sum of electronic and thermal Energies -889.453455 Eh
Sum of electronic and thermal Enthalpies -889.452510 Eh
Sum of electronic and thermal Free Energies -889.514823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5904 -9.1132 -0.3063 11.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2734 -106.2948 -103.2026 7.9288 -0.7583 1.4039

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