GENERAL INFO

Title: 000001336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 4
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: -946.280201828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2991 0.4961 3.9834 11.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8291 -90.9898 -108.4745 0.2186 -16.2866 0.7047

JOB |

Energies

Energy Value Units
SCF Done: -946.280211619 Eh
Zero-point correction 0.255112 Eh
Thermal correction to Energy 0.272496 Eh
Thermal correction to Enthalpy 0.273440 Eh
Thermal correction to Gibbs Free Energy 0.209566 Eh
Sum of electronic and zero-point Energies -946.025100 Eh
Sum of electronic and thermal Energies -946.007716 Eh
Sum of electronic and thermal Enthalpies -946.006772 Eh
Sum of electronic and thermal Free Energies -946.070646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2803 -0.8765 -3.9664 11.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8273 -90.8705 -108.9096 -0.7382 14.9651 0.7547

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