GENERAL INFO

Title: 000148247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -451.286126552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3819 5.7623 0.0578 5.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5322 -46.1488 -42.3196 -4.7294 0.0041 0.2343

JOB |

Energies

Energy Value Units
SCF Done: -451.286117877 Eh
Zero-point correction 0.079953 Eh
Thermal correction to Energy 0.087144 Eh
Thermal correction to Enthalpy 0.088088 Eh
Thermal correction to Gibbs Free Energy 0.047620 Eh
Sum of electronic and zero-point Energies -451.206164 Eh
Sum of electronic and thermal Energies -451.198974 Eh
Sum of electronic and thermal Enthalpies -451.198030 Eh
Sum of electronic and thermal Free Energies -451.238498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5330 -5.7241 0.0364 5.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2901 -46.9492 -42.3294 -4.8821 0.4067 -0.0956

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