GENERAL INFO

Title: 000174606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 2 O 1
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -224.294902863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9400 -1.0051 0.0002 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4076 -29.9446 -25.4416 -0.7326 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -224.294902037 Eh
Zero-point correction 0.044784 Eh
Thermal correction to Energy 0.048737 Eh
Thermal correction to Enthalpy 0.049681 Eh
Thermal correction to Gibbs Free Energy 0.018807 Eh
Sum of electronic and zero-point Energies -224.250118 Eh
Sum of electronic and thermal Energies -224.246165 Eh
Sum of electronic and thermal Enthalpies -224.245221 Eh
Sum of electronic and thermal Free Energies -224.276095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2990 -1.0657 0.0003 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0442 -29.9499 -25.4416 -0.5867 -0.0002 0.0004

Report data Creative Commons License
This HTML file Creative Commons License