GENERAL INFO

Title: 000028961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -282.881119602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5979 0.0000 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2128 -23.9317 -28.5653 -0.0001 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -282.881119603 Eh
Zero-point correction 0.054147 Eh
Thermal correction to Energy 0.059186 Eh
Thermal correction to Enthalpy 0.060130 Eh
Thermal correction to Gibbs Free Energy 0.026228 Eh
Sum of electronic and zero-point Energies -282.826973 Eh
Sum of electronic and thermal Energies -282.821933 Eh
Sum of electronic and thermal Enthalpies -282.820989 Eh
Sum of electronic and thermal Free Energies -282.854891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5979 0.0000 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2128 -23.9501 -28.5653 0.0000 -0.0005 0.0000

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