GENERAL INFO

Title: 000075136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -396.095654396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4339 -5.9073 -0.0002 5.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6827 -36.2304 -37.8050 0.8061 0.0016 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -396.095653902 Eh
Zero-point correction 0.065354 Eh
Thermal correction to Energy 0.071069 Eh
Thermal correction to Enthalpy 0.072013 Eh
Thermal correction to Gibbs Free Energy 0.035710 Eh
Sum of electronic and zero-point Energies -396.030300 Eh
Sum of electronic and thermal Energies -396.024585 Eh
Sum of electronic and thermal Enthalpies -396.023640 Eh
Sum of electronic and thermal Free Energies -396.059943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4047 5.9094 0.0002 5.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6690 -36.6855 -37.8050 -0.8588 -0.0016 0.0013

Report data Creative Commons License
This HTML file Creative Commons License