GENERAL INFO

Title: 000010974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 3
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: -437.602872205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7294 0.9038 0.1069 3.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8055 -50.4458 -47.1537 0.2500 0.3339 -1.8431

JOB |

Energies

Energy Value Units
SCF Done: -437.602873349 Eh
Zero-point correction 0.134800 Eh
Thermal correction to Energy 0.144157 Eh
Thermal correction to Enthalpy 0.145101 Eh
Thermal correction to Gibbs Free Energy 0.099914 Eh
Sum of electronic and zero-point Energies -437.468073 Eh
Sum of electronic and thermal Energies -437.458717 Eh
Sum of electronic and thermal Enthalpies -437.457772 Eh
Sum of electronic and thermal Free Energies -437.502959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7343 -0.8856 0.0870 3.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3874 -50.4184 -47.1716 0.3101 -0.3303 1.8629

Report data Creative Commons License
This HTML file Creative Commons License