GENERAL INFO

Title: 000235129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N3O5
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: -735.290486831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2488 1.1231 -0.4660 5.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0625 -85.9829 -74.6097 9.0338 -0.0635 -1.6709

JOB |

Energies

Energy Value Units
SCF Done: -735.290482982 Eh
Zero-point correction 0.157605 Eh
Thermal correction to Energy 0.171966 Eh
Thermal correction to Enthalpy 0.172910 Eh
Thermal correction to Gibbs Free Energy 0.112883 Eh
Sum of electronic and zero-point Energies -735.132878 Eh
Sum of electronic and thermal Energies -735.118517 Eh
Sum of electronic and thermal Enthalpies -735.117573 Eh
Sum of electronic and thermal Free Energies -735.177600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2240 -1.2607 0.3852 5.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9171 -85.4609 -74.7237 -9.1160 -0.3489 -1.8107

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