GENERAL INFO

Title: 000015353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 10
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: -1110.79521960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 3.0511 -2.3996 3.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5424 -107.1153 -100.6948 0.1177 -0.1441 -6.7059

JOB |

Energies

Energy Value Units
SCF Done: -1110.79520050 Eh
Zero-point correction 0.176465 Eh
Thermal correction to Energy 0.195892 Eh
Thermal correction to Enthalpy 0.196836 Eh
Thermal correction to Gibbs Free Energy 0.124073 Eh
Sum of electronic and zero-point Energies -1110.618736 Eh
Sum of electronic and thermal Energies -1110.599309 Eh
Sum of electronic and thermal Enthalpies -1110.598364 Eh
Sum of electronic and thermal Free Energies -1110.671128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -3.1389 -2.2835 3.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5438 -106.6545 -101.3972 -0.0055 -0.0026 6.7782

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