GENERAL INFO

Title: 000005960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3953
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: -511.687184261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5304 -0.2910 -0.2617 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4145 -45.4076 -54.8000 1.5354 5.5728 6.1106

JOB |

Energies

Energy Value Units
SCF Done: -511.687182074 Eh
Zero-point correction 0.118016 Eh
Thermal correction to Energy 0.128044 Eh
Thermal correction to Enthalpy 0.128988 Eh
Thermal correction to Gibbs Free Energy 0.080913 Eh
Sum of electronic and zero-point Energies -511.569166 Eh
Sum of electronic and thermal Energies -511.559138 Eh
Sum of electronic and thermal Enthalpies -511.558194 Eh
Sum of electronic and thermal Free Energies -511.606269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5535 -0.3288 -0.1410 0.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7855 -43.0051 -57.7385 4.0373 4.8345 1.5499

Report data Creative Commons License
This HTML file Creative Commons License