GENERAL INFO

Title: 000285730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4
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: -1001.52687698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8811 1.5355 2.6107 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2162 -105.5465 -118.6066 7.1552 8.7922 -3.6740

JOB |

Energies

Energy Value Units
SCF Done: -1001.52682944 Eh
Zero-point correction 0.270994 Eh
Thermal correction to Energy 0.289273 Eh
Thermal correction to Enthalpy 0.290217 Eh
Thermal correction to Gibbs Free Energy 0.223895 Eh
Sum of electronic and zero-point Energies -1001.255836 Eh
Sum of electronic and thermal Energies -1001.237556 Eh
Sum of electronic and thermal Enthalpies -1001.236612 Eh
Sum of electronic and thermal Free Energies -1001.302934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6663 2.0192 2.4209 3.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0836 -106.5441 -116.0853 7.8072 5.9722 -4.8586

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