GENERAL INFO

Title: 000035514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 3
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: -584.038524090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1651 0.0008 0.0508 1.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0846 -72.2501 -62.7070 -0.0003 -1.1840 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -584.038531636 Eh
Zero-point correction 0.133693 Eh
Thermal correction to Energy 0.143659 Eh
Thermal correction to Enthalpy 0.144604 Eh
Thermal correction to Gibbs Free Energy 0.097796 Eh
Sum of electronic and zero-point Energies -583.904838 Eh
Sum of electronic and thermal Energies -583.894872 Eh
Sum of electronic and thermal Enthalpies -583.893928 Eh
Sum of electronic and thermal Free Energies -583.940736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 0.0003 0.0351 1.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1996 -72.2501 -62.7411 0.0008 -1.2497 -0.0012

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