GENERAL INFO

Title: 000023121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -545.958934696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0626 2.7964 1.2081 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9494 -58.0591 -58.1452 -0.3485 0.8016 0.7878

JOB |

Energies

Energy Value Units
SCF Done: -545.958926694 Eh
Zero-point correction 0.126683 Eh
Thermal correction to Energy 0.136659 Eh
Thermal correction to Enthalpy 0.137603 Eh
Thermal correction to Gibbs Free Energy 0.090724 Eh
Sum of electronic and zero-point Energies -545.832244 Eh
Sum of electronic and thermal Energies -545.822267 Eh
Sum of electronic and thermal Enthalpies -545.821323 Eh
Sum of electronic and thermal Free Energies -545.868203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0772 -3.0362 0.0199 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7836 -57.0054 -58.8183 0.1646 -0.0064 0.0524

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