GENERAL INFO

Title: 000259343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O6
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: -1057.14396950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3639 -3.5925 -0.5853 11.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0207 -132.0517 -114.9901 17.4181 7.7134 -2.6632

JOB |

Energies

Energy Value Units
SCF Done: -1057.14400394 Eh
Zero-point correction 0.230113 Eh
Thermal correction to Energy 0.249273 Eh
Thermal correction to Enthalpy 0.250217 Eh
Thermal correction to Gibbs Free Energy 0.180260 Eh
Sum of electronic and zero-point Energies -1056.913891 Eh
Sum of electronic and thermal Energies -1056.894731 Eh
Sum of electronic and thermal Enthalpies -1056.893787 Eh
Sum of electronic and thermal Free Energies -1056.963744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2893 -3.8589 -0.2245 11.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9434 -130.8265 -114.9485 -19.1928 1.0541 -3.3324

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