GENERAL INFO

Title: 000236437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.71989054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5473 0.1687 1.4400 4.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2479 -129.3248 -122.2310 -4.9494 2.0322 0.1227

JOB |

Energies

Energy Value Units
SCF Done: -1076.71995048 Eh
Zero-point correction 0.276455 Eh
Thermal correction to Energy 0.294912 Eh
Thermal correction to Enthalpy 0.295856 Eh
Thermal correction to Gibbs Free Energy 0.230929 Eh
Sum of electronic and zero-point Energies -1076.443495 Eh
Sum of electronic and thermal Energies -1076.425038 Eh
Sum of electronic and thermal Enthalpies -1076.424094 Eh
Sum of electronic and thermal Free Energies -1076.489021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4637 0.4596 1.6261 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2938 -128.9203 -123.1385 -4.3169 2.7454 2.0928

Report data Creative Commons License
This HTML file Creative Commons License