GENERAL INFO

Title: 000021479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -511.625219823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1762 -3.5758 0.8919 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8903 -52.3316 -57.5454 -2.9766 10.3242 -3.0067

JOB |

Energies

Energy Value Units
SCF Done: -511.625210033 Eh
Zero-point correction 0.116323 Eh
Thermal correction to Energy 0.126627 Eh
Thermal correction to Enthalpy 0.127571 Eh
Thermal correction to Gibbs Free Energy 0.079027 Eh
Sum of electronic and zero-point Energies -511.508887 Eh
Sum of electronic and thermal Energies -511.498583 Eh
Sum of electronic and thermal Enthalpies -511.497639 Eh
Sum of electronic and thermal Free Energies -511.546184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4221 -0.8207 3.5027 3.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3483 -56.6976 -54.1563 11.4474 -1.9421 -1.8409

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