GENERAL INFO

Title: 000086205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53727
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: -511.545111400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0864 1.5258 -3.0991 5.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4524 -51.7277 -55.0705 1.3212 -1.8909 0.8987

JOB |

Energies

Energy Value Units
SCF Done: -511.545107703 Eh
Zero-point correction 0.115019 Eh
Thermal correction to Energy 0.125144 Eh
Thermal correction to Enthalpy 0.126088 Eh
Thermal correction to Gibbs Free Energy 0.078880 Eh
Sum of electronic and zero-point Energies -511.430089 Eh
Sum of electronic and thermal Energies -511.419964 Eh
Sum of electronic and thermal Enthalpies -511.419020 Eh
Sum of electronic and thermal Free Energies -511.466228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0117 1.4757 -3.2189 5.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7224 -51.4582 -55.4474 0.8753 -1.8791 0.4297

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