GENERAL INFO

Title: 000093203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 1
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: -356.243209038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5415 2.9172 1.0489 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7124 -40.8311 -39.0823 -4.3083 1.2065 0.4489

JOB |

Energies

Energy Value Units
SCF Done: -356.243209487 Eh
Zero-point correction 0.084910 Eh
Thermal correction to Energy 0.092622 Eh
Thermal correction to Enthalpy 0.093566 Eh
Thermal correction to Gibbs Free Energy 0.052325 Eh
Sum of electronic and zero-point Energies -356.158299 Eh
Sum of electronic and thermal Energies -356.150588 Eh
Sum of electronic and thermal Enthalpies -356.149644 Eh
Sum of electronic and thermal Free Energies -356.190884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6863 3.5060 0.9666 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6491 -40.3451 -38.9903 0.0002 0.0386 -0.1633

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