GENERAL INFO

Title: 000093239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -505.406873572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2276 -0.5442 -0.0007 2.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1885 -55.8596 -47.7901 -7.3703 0.0004 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -505.406872761 Eh
Zero-point correction 0.073893 Eh
Thermal correction to Energy 0.081490 Eh
Thermal correction to Enthalpy 0.082435 Eh
Thermal correction to Gibbs Free Energy 0.041326 Eh
Sum of electronic and zero-point Energies -505.332979 Eh
Sum of electronic and thermal Energies -505.325382 Eh
Sum of electronic and thermal Enthalpies -505.324438 Eh
Sum of electronic and thermal Free Energies -505.365547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2195 -0.5764 0.0007 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9752 -56.0902 -47.7901 7.5324 -0.0002 -0.0024

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