GENERAL INFO

Title: 000150089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -697.163135057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5820 -4.6703 -0.6936 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3529 -70.7197 -73.1913 -9.6388 -7.0911 -3.1049

JOB |

Energies

Energy Value Units
SCF Done: -697.163123037 Eh
Zero-point correction 0.153197 Eh
Thermal correction to Energy 0.166299 Eh
Thermal correction to Enthalpy 0.167243 Eh
Thermal correction to Gibbs Free Energy 0.110875 Eh
Sum of electronic and zero-point Energies -697.009926 Eh
Sum of electronic and thermal Energies -696.996825 Eh
Sum of electronic and thermal Enthalpies -696.995880 Eh
Sum of electronic and thermal Free Energies -697.052248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7955 -4.5445 0.9569 4.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2576 -73.9891 -70.1600 -12.2701 -0.5279 -1.5415

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