GENERAL INFO

Title: 000150124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 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: -774.580514811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 0.0472 -1.5484 3.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4913 -85.0369 -83.1477 3.3331 -4.8029 -0.3655

JOB |

Energies

Energy Value Units
SCF Done: -774.580520608 Eh
Zero-point correction 0.186067 Eh
Thermal correction to Energy 0.201132 Eh
Thermal correction to Enthalpy 0.202077 Eh
Thermal correction to Gibbs Free Energy 0.142453 Eh
Sum of electronic and zero-point Energies -774.394454 Eh
Sum of electronic and thermal Energies -774.379388 Eh
Sum of electronic and thermal Enthalpies -774.378444 Eh
Sum of electronic and thermal Free Energies -774.438067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8548 0.8152 1.1586 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3704 -83.1917 -84.4065 -4.2572 -1.7316 1.1354

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