GENERAL INFO

Title: 000283038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6O4
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: -1016.21830642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7913 4.7413 -3.6802 13.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0620 -117.4546 -113.2950 18.5847 25.0695 3.6571

JOB |

Energies

Energy Value Units
SCF Done: -1016.21829118 Eh
Zero-point correction 0.229372 Eh
Thermal correction to Energy 0.249489 Eh
Thermal correction to Enthalpy 0.250433 Eh
Thermal correction to Gibbs Free Energy 0.176842 Eh
Sum of electronic and zero-point Energies -1015.988919 Eh
Sum of electronic and thermal Energies -1015.968803 Eh
Sum of electronic and thermal Enthalpies -1015.967858 Eh
Sum of electronic and thermal Free Energies -1016.041449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0076 4.0989 -3.7523 13.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3486 -115.5078 -115.7688 20.6834 24.7952 3.2514

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