GENERAL INFO

Title: 000014165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9493
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: -1021.26534718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7175 -2.2550 -0.4262 5.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1846 -111.6493 -114.7148 -24.3868 -4.0789 3.6022

JOB |

Energies

Energy Value Units
SCF Done: -1021.26533809 Eh
Zero-point correction 0.255107 Eh
Thermal correction to Energy 0.273830 Eh
Thermal correction to Enthalpy 0.274774 Eh
Thermal correction to Gibbs Free Energy 0.204655 Eh
Sum of electronic and zero-point Energies -1021.010232 Eh
Sum of electronic and thermal Energies -1020.991508 Eh
Sum of electronic and thermal Enthalpies -1020.990564 Eh
Sum of electronic and thermal Free Energies -1021.060683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6883 -2.3398 -0.2530 5.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6266 -110.3757 -115.6349 -23.5243 1.2318 3.7304

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