GENERAL INFO

Title: 000095077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 6
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: -731.793731349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0494 -0.0298 3.5251 4.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5157 -75.9331 -69.5774 1.6078 -4.4102 -1.1257

JOB |

Energies

Energy Value Units
SCF Done: -731.793710039 Eh
Zero-point correction 0.103975 Eh
Thermal correction to Energy 0.116325 Eh
Thermal correction to Enthalpy 0.117270 Eh
Thermal correction to Gibbs Free Energy 0.063945 Eh
Sum of electronic and zero-point Energies -731.689735 Eh
Sum of electronic and thermal Energies -731.677385 Eh
Sum of electronic and thermal Enthalpies -731.676440 Eh
Sum of electronic and thermal Free Energies -731.729765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7159 0.1319 3.0383 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9319 -75.9078 -71.5823 1.9635 4.3422 0.9574

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