GENERAL INFO

Title: 000165301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103869
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: -511.678147744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9917 -1.3662 0.8500 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1126 -61.0255 -50.2364 7.4182 4.3936 3.1858

JOB |

Energies

Energy Value Units
SCF Done: -511.678146503 Eh
Zero-point correction 0.118791 Eh
Thermal correction to Energy 0.128611 Eh
Thermal correction to Enthalpy 0.129556 Eh
Thermal correction to Gibbs Free Energy 0.082157 Eh
Sum of electronic and zero-point Energies -511.559355 Eh
Sum of electronic and thermal Energies -511.549535 Eh
Sum of electronic and thermal Enthalpies -511.548591 Eh
Sum of electronic and thermal Free Energies -511.595989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9961 -1.3963 0.7941 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9598 -61.3427 -49.9673 7.2718 4.6303 2.7235

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