GENERAL INFO

Title: 000005064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 5
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: -906.055813470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2548 3.8901 3.3356 5.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7119 -99.6115 -112.0934 3.1562 -5.5725 -2.9729

JOB |

Energies

Energy Value Units
SCF Done: -906.055723705 Eh
Zero-point correction 0.217656 Eh
Thermal correction to Energy 0.234119 Eh
Thermal correction to Enthalpy 0.235063 Eh
Thermal correction to Gibbs Free Energy 0.171816 Eh
Sum of electronic and zero-point Energies -905.838068 Eh
Sum of electronic and thermal Energies -905.821605 Eh
Sum of electronic and thermal Enthalpies -905.820660 Eh
Sum of electronic and thermal Free Energies -905.883908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7669 4.9037 0.8166 5.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6444 -107.7889 -100.0301 8.1315 -11.2045 4.0197

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