GENERAL INFO

Title: 000164756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100425
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: -437.608520457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8837 -0.2567 -1.3059 4.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5509 -45.9462 -51.3243 -0.3644 -0.7547 -0.7150

JOB |

Energies

Energy Value Units
SCF Done: -437.608507330 Eh
Zero-point correction 0.133527 Eh
Thermal correction to Energy 0.143000 Eh
Thermal correction to Enthalpy 0.143944 Eh
Thermal correction to Gibbs Free Energy 0.099641 Eh
Sum of electronic and zero-point Energies -437.474980 Eh
Sum of electronic and thermal Energies -437.465507 Eh
Sum of electronic and thermal Enthalpies -437.464563 Eh
Sum of electronic and thermal Free Energies -437.508866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0493 0.6749 0.0044 4.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9882 -51.1103 -45.8424 0.8177 -0.0010 -0.0058

Report data Creative Commons License
This HTML file Creative Commons License