GENERAL INFO

Title: 000219261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O7
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: -1171.57508600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7287 3.7359 0.2937 7.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3776 -153.5540 -126.2770 10.0192 -2.8559 2.8226

JOB |

Energies

Energy Value Units
SCF Done: -1171.57503746 Eh
Zero-point correction 0.262892 Eh
Thermal correction to Energy 0.284806 Eh
Thermal correction to Enthalpy 0.285750 Eh
Thermal correction to Gibbs Free Energy 0.206438 Eh
Sum of electronic and zero-point Energies -1171.312145 Eh
Sum of electronic and thermal Energies -1171.290232 Eh
Sum of electronic and thermal Enthalpies -1171.289288 Eh
Sum of electronic and thermal Free Energies -1171.368599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8019 3.4151 1.1785 7.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4864 -153.6403 -126.5041 10.1618 -0.5194 -3.8191

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