GENERAL INFO

Title: 000280315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O6
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: -1095.22619811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0135 -1.1762 0.2337 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6144 -130.6220 -118.5762 -14.2913 2.2102 0.1946

JOB |

Energies

Energy Value Units
SCF Done: -1095.22622417 Eh
Zero-point correction 0.234979 Eh
Thermal correction to Energy 0.255224 Eh
Thermal correction to Enthalpy 0.256168 Eh
Thermal correction to Gibbs Free Energy 0.183505 Eh
Sum of electronic and zero-point Energies -1094.991246 Eh
Sum of electronic and thermal Energies -1094.971000 Eh
Sum of electronic and thermal Enthalpies -1094.970056 Eh
Sum of electronic and thermal Free Energies -1095.042719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9989 -1.2695 -0.0442 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0759 -130.1350 -118.7125 -14.0939 1.1972 -0.5128

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