GENERAL INFO

Title: 000077197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48206
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: -282.762143061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1419 1.4324 0.0019 4.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9748 -29.4913 -29.0772 0.6614 -0.0039 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -282.762144032 Eh
Zero-point correction 0.052615 Eh
Thermal correction to Energy 0.057453 Eh
Thermal correction to Enthalpy 0.058398 Eh
Thermal correction to Gibbs Free Energy 0.024717 Eh
Sum of electronic and zero-point Energies -282.709529 Eh
Sum of electronic and thermal Energies -282.704691 Eh
Sum of electronic and thermal Enthalpies -282.703746 Eh
Sum of electronic and thermal Free Energies -282.737427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1560 -1.3910 -0.0015 4.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9034 -29.4742 -29.0772 -0.7008 0.0040 0.0008

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