GENERAL INFO

Title: 000097915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 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: -452.573388688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3321 -1.4166 0.8234 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1019 -39.5353 -45.0600 2.4792 1.3902 -8.2927

JOB |

Energies

Energy Value Units
SCF Done: -452.573381151 Eh
Zero-point correction 0.103860 Eh
Thermal correction to Energy 0.111872 Eh
Thermal correction to Enthalpy 0.112816 Eh
Thermal correction to Gibbs Free Energy 0.071445 Eh
Sum of electronic and zero-point Energies -452.469521 Eh
Sum of electronic and thermal Energies -452.461510 Eh
Sum of electronic and thermal Enthalpies -452.460565 Eh
Sum of electronic and thermal Free Energies -452.501936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3533 1.3827 0.7670 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7071 -39.4230 -45.2510 2.4415 -1.4505 8.2154

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