GENERAL INFO

Title: 000125775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -788.122558816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4739 6.1182 -1.8728 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7079 -82.1308 -75.9404 -8.8806 0.9235 -0.8576

JOB |

Energies

Energy Value Units
SCF Done: -788.122580417 Eh
Zero-point correction 0.131160 Eh
Thermal correction to Energy 0.144224 Eh
Thermal correction to Enthalpy 0.145168 Eh
Thermal correction to Gibbs Free Energy 0.089577 Eh
Sum of electronic and zero-point Energies -787.991420 Eh
Sum of electronic and thermal Energies -787.978357 Eh
Sum of electronic and thermal Enthalpies -787.977413 Eh
Sum of electronic and thermal Free Energies -788.033003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7124 -6.0519 1.6124 7.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6279 -83.3018 -76.0359 9.2673 -0.7619 -0.8906

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