GENERAL INFO

Title: 000102699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -550.927814707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4820 0.2814 2.6309 2.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0351 -55.8924 -61.2755 2.4439 0.9512 3.9898

JOB |

Energies

Energy Value Units
SCF Done: -550.927821535 Eh
Zero-point correction 0.145783 Eh
Thermal correction to Energy 0.157506 Eh
Thermal correction to Enthalpy 0.158450 Eh
Thermal correction to Gibbs Free Energy 0.106660 Eh
Sum of electronic and zero-point Energies -550.782039 Eh
Sum of electronic and thermal Energies -550.770316 Eh
Sum of electronic and thermal Enthalpies -550.769371 Eh
Sum of electronic and thermal Free Energies -550.821161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.0367 -2.6247 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8001 -56.7791 -60.7374 -2.4381 1.0422 -4.1578

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