GENERAL INFO

Title: 000017206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 O 4
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: -472.326055484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7675 -2.9266 0.5260 5.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9255 -47.2606 -47.7670 -4.1353 0.7892 -0.2043

JOB |

Energies

Energy Value Units
SCF Done: -472.326052758 Eh
Zero-point correction 0.088860 Eh
Thermal correction to Energy 0.096787 Eh
Thermal correction to Enthalpy 0.097731 Eh
Thermal correction to Gibbs Free Energy 0.054762 Eh
Sum of electronic and zero-point Energies -472.237193 Eh
Sum of electronic and thermal Energies -472.229265 Eh
Sum of electronic and thermal Enthalpies -472.228321 Eh
Sum of electronic and thermal Free Energies -472.271291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7132 -3.0564 -0.1201 5.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2370 -47.4120 -47.8164 4.3334 0.1765 0.0998

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