GENERAL INFO

Title: 000239071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4
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: -906.959068227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1434 2.4162 -1.3256 8.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7418 -98.5001 -108.9888 -2.5330 -10.1875 1.0991

JOB |

Energies

Energy Value Units
SCF Done: -906.959046672 Eh
Zero-point correction 0.222103 Eh
Thermal correction to Energy 0.239732 Eh
Thermal correction to Enthalpy 0.240676 Eh
Thermal correction to Gibbs Free Energy 0.172732 Eh
Sum of electronic and zero-point Energies -906.736944 Eh
Sum of electronic and thermal Energies -906.719315 Eh
Sum of electronic and thermal Enthalpies -906.718371 Eh
Sum of electronic and thermal Free Energies -906.786314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1482 2.5484 1.0095 8.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5427 -98.9738 -108.9334 2.3608 -10.6762 -1.9843

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