GENERAL INFO

Title: 000239070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O6
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: -1056.06261642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7127 1.0508 -1.0557 4.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8045 -106.8445 -116.0630 9.2491 6.5541 3.8527

JOB |

Energies

Energy Value Units
SCF Done: -1056.06261902 Eh
Zero-point correction 0.208493 Eh
Thermal correction to Energy 0.227317 Eh
Thermal correction to Enthalpy 0.228261 Eh
Thermal correction to Gibbs Free Energy 0.156844 Eh
Sum of electronic and zero-point Energies -1055.854126 Eh
Sum of electronic and thermal Energies -1055.835302 Eh
Sum of electronic and thermal Enthalpies -1055.834358 Eh
Sum of electronic and thermal Free Energies -1055.905775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7034 1.1093 1.0372 4.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3028 -106.9649 -116.3222 -10.3571 6.7871 -3.3264

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