GENERAL INFO

Title: 000141294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 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: -885.421529478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2020 2.4890 2.2193 5.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9902 -89.4893 -94.2672 2.1303 3.3606 2.4774

JOB |

Energies

Energy Value Units
SCF Done: -885.421546077 Eh
Zero-point correction 0.162797 Eh
Thermal correction to Energy 0.179232 Eh
Thermal correction to Enthalpy 0.180176 Eh
Thermal correction to Gibbs Free Energy 0.117827 Eh
Sum of electronic and zero-point Energies -885.258749 Eh
Sum of electronic and thermal Energies -885.242314 Eh
Sum of electronic and thermal Enthalpies -885.241370 Eh
Sum of electronic and thermal Free Energies -885.303719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9931 -2.3567 -2.6978 5.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8296 -90.2098 -93.3682 -1.2351 -3.3473 3.0571

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