GENERAL INFO

Title: 000187425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111611
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: -432.659934635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9440 -0.4496 0.4332 1.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4157 -47.1308 -46.3401 -13.2107 2.8466 -0.8020

JOB |

Energies

Energy Value Units
SCF Done: -432.659938930 Eh
Zero-point correction 0.114323 Eh
Thermal correction to Energy 0.123002 Eh
Thermal correction to Enthalpy 0.123946 Eh
Thermal correction to Gibbs Free Energy 0.080523 Eh
Sum of electronic and zero-point Energies -432.545616 Eh
Sum of electronic and thermal Energies -432.536937 Eh
Sum of electronic and thermal Enthalpies -432.535993 Eh
Sum of electronic and thermal Free Energies -432.579416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0193 0.2101 0.4450 1.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0069 -53.5868 -46.2786 -12.2228 -2.7669 0.4032

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