GENERAL INFO

Title: 000128757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1022.58384519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3207 4.4159 0.8138 6.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3148 -131.6238 -112.0946 -6.5881 -3.8811 0.7166

JOB |

Energies

Energy Value Units
SCF Done: -1022.58385083 Eh
Zero-point correction 0.281600 Eh
Thermal correction to Energy 0.300112 Eh
Thermal correction to Enthalpy 0.301056 Eh
Thermal correction to Gibbs Free Energy 0.234747 Eh
Sum of electronic and zero-point Energies -1022.302251 Eh
Sum of electronic and thermal Energies -1022.283739 Eh
Sum of electronic and thermal Enthalpies -1022.282795 Eh
Sum of electronic and thermal Free Energies -1022.349104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8176 3.9375 -0.3480 6.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9850 -132.8701 -112.5441 4.9929 -3.8796 -1.3986

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