GENERAL INFO

Title: 000025605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 7
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: -939.546381149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5152 2.3921 -1.6520 6.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4472 -100.0044 -99.8710 -10.7046 5.6931 1.3349

JOB |

Energies

Energy Value Units
SCF Done: -939.546433971 Eh
Zero-point correction 0.158120 Eh
Thermal correction to Energy 0.175231 Eh
Thermal correction to Enthalpy 0.176175 Eh
Thermal correction to Gibbs Free Energy 0.110105 Eh
Sum of electronic and zero-point Energies -939.388314 Eh
Sum of electronic and thermal Energies -939.371203 Eh
Sum of electronic and thermal Enthalpies -939.370259 Eh
Sum of electronic and thermal Free Energies -939.436329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5663 2.7796 -0.4023 6.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4561 -101.4457 -98.7275 -11.8422 0.3848 0.2507

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