GENERAL INFO

Title: 000154021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 4
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: -660.272178482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8251 0.3948 -0.8115 1.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9032 -81.8940 -72.7423 -3.9556 -7.5248 2.9688

JOB |

Energies

Energy Value Units
SCF Done: -660.272183616 Eh
Zero-point correction 0.156164 Eh
Thermal correction to Energy 0.169034 Eh
Thermal correction to Enthalpy 0.169979 Eh
Thermal correction to Gibbs Free Energy 0.114149 Eh
Sum of electronic and zero-point Energies -660.116019 Eh
Sum of electronic and thermal Energies -660.103149 Eh
Sum of electronic and thermal Enthalpies -660.102205 Eh
Sum of electronic and thermal Free Energies -660.158035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8202 -0.4074 -0.8102 1.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6087 -82.1227 -72.7714 -3.4598 7.3739 -2.6135

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