GENERAL INFO

Title: 000286612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185451
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: -906.925876716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2943 -3.9749 -5.2892 9.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1953 -115.7674 -110.5508 -0.2217 14.1366 1.7813

JOB |

Energies

Energy Value Units
SCF Done: -906.925831895 Eh
Zero-point correction 0.220049 Eh
Thermal correction to Energy 0.238316 Eh
Thermal correction to Enthalpy 0.239260 Eh
Thermal correction to Gibbs Free Energy 0.171510 Eh
Sum of electronic and zero-point Energies -906.705783 Eh
Sum of electronic and thermal Energies -906.687516 Eh
Sum of electronic and thermal Enthalpies -906.686572 Eh
Sum of electronic and thermal Free Energies -906.754322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6333 -2.3518 -4.4256 9.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2184 -116.4889 -101.8361 -2.4271 12.7592 1.2841

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