GENERAL INFO

Title: 000076423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 9
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: -1035.66191193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0760 -3.0171 -1.0385 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0777 -102.4039 -101.2482 -0.4725 0.0236 0.7527

JOB |

Energies

Energy Value Units
SCF Done: -1035.66188595 Eh
Zero-point correction 0.172262 Eh
Thermal correction to Energy 0.190463 Eh
Thermal correction to Enthalpy 0.191407 Eh
Thermal correction to Gibbs Free Energy 0.121764 Eh
Sum of electronic and zero-point Energies -1035.489624 Eh
Sum of electronic and thermal Energies -1035.471423 Eh
Sum of electronic and thermal Enthalpies -1035.470479 Eh
Sum of electronic and thermal Free Energies -1035.540122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 -3.0632 0.8968 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0894 -102.3022 -101.3771 -0.0091 -0.0040 -0.7088

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