GENERAL INFO

Title: 000028660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 1 O 2
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: -320.887061167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0925 0.8805 0.0009 4.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0509 -39.1358 -32.5370 -3.5039 0.0004 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -320.887061819 Eh
Zero-point correction 0.057883 Eh
Thermal correction to Energy 0.064323 Eh
Thermal correction to Enthalpy 0.065267 Eh
Thermal correction to Gibbs Free Energy 0.027273 Eh
Sum of electronic and zero-point Energies -320.829179 Eh
Sum of electronic and thermal Energies -320.822739 Eh
Sum of electronic and thermal Enthalpies -320.821795 Eh
Sum of electronic and thermal Free Energies -320.859789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1081 -0.8047 0.0000 4.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3935 -39.2631 -32.5371 3.2454 -0.0002 -0.0001

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