GENERAL INFO

Title: 000280894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O6
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: -941.824015857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6549 1.6316 5.1926 6.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9190 -93.8546 -105.9850 -6.8872 1.3080 -0.5846

JOB |

Energies

Energy Value Units
SCF Done: -941.824035140 Eh
Zero-point correction 0.192259 Eh
Thermal correction to Energy 0.208230 Eh
Thermal correction to Enthalpy 0.209174 Eh
Thermal correction to Gibbs Free Energy 0.147021 Eh
Sum of electronic and zero-point Energies -941.631777 Eh
Sum of electronic and thermal Energies -941.615806 Eh
Sum of electronic and thermal Enthalpies -941.614861 Eh
Sum of electronic and thermal Free Energies -941.677014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4984 4.0904 -2.7759 6.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1256 -97.1516 -102.0790 3.5522 7.8731 5.0545

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