GENERAL INFO

Title: 000252439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO4
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: -511.646768114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2511 -2.1892 -0.9575 2.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9098 -53.3575 -54.6492 -0.7893 -6.4481 2.3162

JOB |

Energies

Energy Value Units
SCF Done: -511.646767753 Eh
Zero-point correction 0.117477 Eh
Thermal correction to Energy 0.127430 Eh
Thermal correction to Enthalpy 0.128374 Eh
Thermal correction to Gibbs Free Energy 0.080732 Eh
Sum of electronic and zero-point Energies -511.529291 Eh
Sum of electronic and thermal Energies -511.519338 Eh
Sum of electronic and thermal Enthalpies -511.518394 Eh
Sum of electronic and thermal Free Energies -511.566035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1685 1.4870 -1.9229 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5649 -55.0730 -53.4563 6.2971 0.5205 -2.8828

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