GENERAL INFO

Title: 000001805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/638
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: -906.083188346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5112 -2.9278 0.4350 3.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7649 -107.4675 -100.4745 -4.6138 11.6937 4.6350

JOB |

Energies

Energy Value Units
SCF Done: -906.083223322 Eh
Zero-point correction 0.218816 Eh
Thermal correction to Energy 0.234780 Eh
Thermal correction to Enthalpy 0.235724 Eh
Thermal correction to Gibbs Free Energy 0.175193 Eh
Sum of electronic and zero-point Energies -905.864408 Eh
Sum of electronic and thermal Energies -905.848443 Eh
Sum of electronic and thermal Enthalpies -905.847499 Eh
Sum of electronic and thermal Free Energies -905.908031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 -2.9463 -0.0279 3.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4584 -108.0455 -100.0021 -7.7589 9.6631 3.5574

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