GENERAL INFO

Title: 000075606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -397.288819137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6632 -3.0760 -3.0196 4.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3019 -41.5184 -38.8592 2.3696 0.1277 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -397.288810923 Eh
Zero-point correction 0.086443 Eh
Thermal correction to Energy 0.093769 Eh
Thermal correction to Enthalpy 0.094713 Eh
Thermal correction to Gibbs Free Energy 0.053529 Eh
Sum of electronic and zero-point Energies -397.202368 Eh
Sum of electronic and thermal Energies -397.195042 Eh
Sum of electronic and thermal Enthalpies -397.194098 Eh
Sum of electronic and thermal Free Energies -397.235282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4242 3.9331 -0.0072 4.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6645 -39.4339 -40.0434 -0.3924 -0.0401 -0.0286

Report data Creative Commons License
This HTML file Creative Commons License