GENERAL INFO

Title: 000124266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 2
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: -470.750621139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2200 1.9333 1.1667 7.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6019 -56.4752 -52.2478 -7.2308 -0.4288 1.1097

JOB |

Energies

Energy Value Units
SCF Done: -470.750605639 Eh
Zero-point correction 0.120727 Eh
Thermal correction to Energy 0.130048 Eh
Thermal correction to Enthalpy 0.130992 Eh
Thermal correction to Gibbs Free Energy 0.086445 Eh
Sum of electronic and zero-point Energies -470.629878 Eh
Sum of electronic and thermal Energies -470.620558 Eh
Sum of electronic and thermal Enthalpies -470.619613 Eh
Sum of electronic and thermal Free Energies -470.664160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1512 2.4251 0.4541 7.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6641 -57.5608 -52.2815 -7.4003 -0.0730 2.0844

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