GENERAL INFO

Title: 000148367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -432.604275861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4885 -1.5322 0.3782 2.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0603 -49.4647 -43.7010 -7.3132 4.7943 -1.9333

JOB |

Energies

Energy Value Units
SCF Done: -432.604279374 Eh
Zero-point correction 0.112873 Eh
Thermal correction to Energy 0.121989 Eh
Thermal correction to Enthalpy 0.122933 Eh
Thermal correction to Gibbs Free Energy 0.077992 Eh
Sum of electronic and zero-point Energies -432.491406 Eh
Sum of electronic and thermal Energies -432.482291 Eh
Sum of electronic and thermal Enthalpies -432.481346 Eh
Sum of electronic and thermal Free Energies -432.526287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5942 -1.4411 -0.2962 2.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6263 -50.0444 -43.7752 7.8285 4.0602 2.4371

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