GENERAL INFO

Title: 000069238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 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: -436.544316911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5607 2.3395 0.0002 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9776 -56.8362 -46.3408 -4.0863 -0.0015 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -436.544317224 Eh
Zero-point correction 0.114451 Eh
Thermal correction to Energy 0.123316 Eh
Thermal correction to Enthalpy 0.124260 Eh
Thermal correction to Gibbs Free Energy 0.080000 Eh
Sum of electronic and zero-point Energies -436.429866 Eh
Sum of electronic and thermal Energies -436.421001 Eh
Sum of electronic and thermal Enthalpies -436.420057 Eh
Sum of electronic and thermal Free Energies -436.464318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5562 2.3406 0.0002 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0113 -56.7904 -46.3408 -4.1292 -0.0014 -0.0013

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