GENERAL INFO

Title: 000286008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178837
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: -906.999994906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1027 -1.3578 1.2105 6.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0328 -107.0155 -106.1474 -15.1543 4.6867 14.3192

JOB |

Energies

Energy Value Units
SCF Done: -907.000014824 Eh
Zero-point correction 0.226400 Eh
Thermal correction to Energy 0.241768 Eh
Thermal correction to Enthalpy 0.242713 Eh
Thermal correction to Gibbs Free Energy 0.182817 Eh
Sum of electronic and zero-point Energies -906.773615 Eh
Sum of electronic and thermal Energies -906.758246 Eh
Sum of electronic and thermal Enthalpies -906.757302 Eh
Sum of electronic and thermal Free Energies -906.817198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0961 1.2426 1.3609 6.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7373 -107.8199 -104.6018 -16.1434 -3.3720 -14.6219

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