GENERAL INFO

Title: 000005425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 5
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: -586.826425512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7925 2.5545 -2.1795 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9504 -56.9618 -64.8291 1.4571 -5.5608 0.4165

JOB |

Energies

Energy Value Units
SCF Done: -586.826419221 Eh
Zero-point correction 0.122397 Eh
Thermal correction to Energy 0.133157 Eh
Thermal correction to Enthalpy 0.134101 Eh
Thermal correction to Gibbs Free Energy 0.085268 Eh
Sum of electronic and zero-point Energies -586.704022 Eh
Sum of electronic and thermal Energies -586.693263 Eh
Sum of electronic and thermal Enthalpies -586.692318 Eh
Sum of electronic and thermal Free Energies -586.741152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4763 -1.9653 -2.1199 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1210 -56.4129 -63.2513 1.9752 7.6486 1.5879

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