GENERAL INFO

Title: 000174465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 5
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: -1021.42285193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4845 -4.3121 0.6514 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4271 -132.1314 -117.6724 21.6928 0.4948 -3.9126

JOB |

Energies

Energy Value Units
SCF Done: -1021.42279873 Eh
Zero-point correction 0.257432 Eh
Thermal correction to Energy 0.275835 Eh
Thermal correction to Enthalpy 0.276779 Eh
Thermal correction to Gibbs Free Energy 0.210821 Eh
Sum of electronic and zero-point Energies -1021.165366 Eh
Sum of electronic and thermal Energies -1021.146964 Eh
Sum of electronic and thermal Enthalpies -1021.146019 Eh
Sum of electronic and thermal Free Energies -1021.211978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6113 -4.2552 0.8800 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0928 -130.8087 -117.3451 23.7318 -0.3390 -2.8056

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