GENERAL INFO

Title: 000263783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O4
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: -944.910072345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0830 -1.3875 0.4220 9.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8928 -123.0893 -110.3728 -2.6695 0.0477 -1.2333

JOB |

Energies

Energy Value Units
SCF Done: -944.910106298 Eh
Zero-point correction 0.226022 Eh
Thermal correction to Energy 0.244089 Eh
Thermal correction to Enthalpy 0.245033 Eh
Thermal correction to Gibbs Free Energy 0.178336 Eh
Sum of electronic and zero-point Energies -944.684084 Eh
Sum of electronic and thermal Energies -944.666018 Eh
Sum of electronic and thermal Enthalpies -944.665073 Eh
Sum of electronic and thermal Free Energies -944.731770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1032 -1.3138 0.1071 9.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6184 -123.0363 -110.4630 -2.6524 1.2323 1.3046

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