GENERAL INFO

Title: 000294874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185927
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: -1057.35376370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0540 -0.4516 2.9206 8.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0080 -121.3508 -123.9803 -9.6871 -8.9768 -3.3496

JOB |

Energies

Energy Value Units
SCF Done: -1057.35377852 Eh
Zero-point correction 0.236470 Eh
Thermal correction to Energy 0.254137 Eh
Thermal correction to Enthalpy 0.255081 Eh
Thermal correction to Gibbs Free Energy 0.190195 Eh
Sum of electronic and zero-point Energies -1057.117309 Eh
Sum of electronic and thermal Energies -1057.099642 Eh
Sum of electronic and thermal Enthalpies -1057.098697 Eh
Sum of electronic and thermal Free Energies -1057.163584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0717 2.4824 -1.5130 8.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5544 -123.1315 -119.4508 12.3021 -1.6250 3.2043

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