GENERAL INFO

Title: 000152650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98623
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: -549.722547079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 -0.4466 0.8918 1.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9918 -57.7959 -60.6807 2.5702 7.1804 0.8229

JOB |

Energies

Energy Value Units
SCF Done: -549.722531904 Eh
Zero-point correction 0.122997 Eh
Thermal correction to Energy 0.133513 Eh
Thermal correction to Enthalpy 0.134457 Eh
Thermal correction to Gibbs Free Energy 0.084366 Eh
Sum of electronic and zero-point Energies -549.599535 Eh
Sum of electronic and thermal Energies -549.589019 Eh
Sum of electronic and thermal Enthalpies -549.588075 Eh
Sum of electronic and thermal Free Energies -549.638166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8391 -0.2059 -0.9294 1.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7682 -57.3091 -61.4012 -4.2455 6.0702 -0.0879

Report data Creative Commons License
This HTML file Creative Commons License