GENERAL INFO

Title: 000269989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO4
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: -549.725879794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3838 -2.8348 -0.8281 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3727 -57.1190 -58.4023 -5.6530 -1.6928 1.0295

JOB |

Energies

Energy Value Units
SCF Done: -549.725887494 Eh
Zero-point correction 0.122913 Eh
Thermal correction to Energy 0.133652 Eh
Thermal correction to Enthalpy 0.134596 Eh
Thermal correction to Gibbs Free Energy 0.084508 Eh
Sum of electronic and zero-point Energies -549.602975 Eh
Sum of electronic and thermal Energies -549.592235 Eh
Sum of electronic and thermal Enthalpies -549.591291 Eh
Sum of electronic and thermal Free Energies -549.641379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6360 -2.9092 0.0245 2.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3697 -57.6400 -58.8576 5.9889 -0.0956 0.0355

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