GENERAL INFO

Title: 000096352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64374
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: -788.402788679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4095 -0.5325 2.0607 3.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2577 -89.7260 -80.8609 0.6507 -8.4054 -1.5435

JOB |

Energies

Energy Value Units
SCF Done: -788.402764008 Eh
Zero-point correction 0.133512 Eh
Thermal correction to Energy 0.147261 Eh
Thermal correction to Enthalpy 0.148206 Eh
Thermal correction to Gibbs Free Energy 0.092562 Eh
Sum of electronic and zero-point Energies -788.269252 Eh
Sum of electronic and thermal Energies -788.255503 Eh
Sum of electronic and thermal Enthalpies -788.254558 Eh
Sum of electronic and thermal Free Energies -788.310202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4613 0.2220 2.0560 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8751 -89.9786 -80.2393 0.1375 8.9004 0.5542

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