GENERAL INFO

Title: 000005370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2756
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: -549.708791807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2113 -0.1137 1.0179 1.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2252 -64.1708 -56.9848 9.0092 0.8415 1.7283

JOB |

Energies

Energy Value Units
SCF Done: -549.708782281 Eh
Zero-point correction 0.124561 Eh
Thermal correction to Energy 0.134332 Eh
Thermal correction to Enthalpy 0.135276 Eh
Thermal correction to Gibbs Free Energy 0.087820 Eh
Sum of electronic and zero-point Energies -549.584221 Eh
Sum of electronic and thermal Energies -549.574450 Eh
Sum of electronic and thermal Enthalpies -549.573506 Eh
Sum of electronic and thermal Free Energies -549.620962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2131 0.0843 -1.0187 1.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6328 -64.4907 -57.4209 -8.4590 -0.1571 2.1377

Report data Creative Commons License
This HTML file Creative Commons License