GENERAL INFO

Title: 000173198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -549.717227190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4182 -1.4340 0.0641 2.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4738 -50.5751 -49.8585 -1.8137 -2.3518 -4.6093

JOB |

Energies

Energy Value Units
SCF Done: -549.717222575 Eh
Zero-point correction 0.122450 Eh
Thermal correction to Energy 0.133272 Eh
Thermal correction to Enthalpy 0.134217 Eh
Thermal correction to Gibbs Free Energy 0.085889 Eh
Sum of electronic and zero-point Energies -549.594772 Eh
Sum of electronic and thermal Energies -549.583950 Eh
Sum of electronic and thermal Enthalpies -549.583006 Eh
Sum of electronic and thermal Free Energies -549.631333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3657 1.3315 -0.6601 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6653 -46.5350 -53.9007 0.4737 2.9213 2.5694

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