GENERAL INFO

Title: 000288721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O5
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: -1021.40989140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7616 0.4898 -2.6244 3.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0365 -115.3359 -117.6121 13.3168 -6.2846 2.7813

JOB |

Energies

Energy Value Units
SCF Done: -1021.40990612 Eh
Zero-point correction 0.258829 Eh
Thermal correction to Energy 0.277081 Eh
Thermal correction to Enthalpy 0.278025 Eh
Thermal correction to Gibbs Free Energy 0.212328 Eh
Sum of electronic and zero-point Energies -1021.151077 Eh
Sum of electronic and thermal Energies -1021.132826 Eh
Sum of electronic and thermal Enthalpies -1021.131881 Eh
Sum of electronic and thermal Free Energies -1021.197578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6925 0.6891 2.6245 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9585 -117.8783 -117.3915 -14.1608 -5.4597 -3.1386

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