GENERAL INFO

Title: 000147537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -680.114191220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4237 2.2011 -0.3191 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3506 -75.1490 -68.7193 5.3732 7.2267 0.6031

JOB |

Energies

Energy Value Units
SCF Done: -680.114165120 Eh
Zero-point correction 0.144197 Eh
Thermal correction to Energy 0.156460 Eh
Thermal correction to Enthalpy 0.157405 Eh
Thermal correction to Gibbs Free Energy 0.106086 Eh
Sum of electronic and zero-point Energies -679.969969 Eh
Sum of electronic and thermal Energies -679.957705 Eh
Sum of electronic and thermal Enthalpies -679.956760 Eh
Sum of electronic and thermal Free Energies -680.008079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0525 2.2402 0.3261 2.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3146 -76.9857 -69.1123 -4.3174 7.1893 0.6341

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