GENERAL INFO

Title: 000043601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -324.231156277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1786 0.9331 -0.0684 6.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1069 -38.7216 -42.5405 -5.9210 -0.6226 0.1336

JOB |

Energies

Energy Value Units
SCF Done: -324.231160317 Eh
Zero-point correction 0.109286 Eh
Thermal correction to Energy 0.117489 Eh
Thermal correction to Enthalpy 0.118433 Eh
Thermal correction to Gibbs Free Energy 0.076064 Eh
Sum of electronic and zero-point Energies -324.121874 Eh
Sum of electronic and thermal Energies -324.113671 Eh
Sum of electronic and thermal Enthalpies -324.112727 Eh
Sum of electronic and thermal Free Energies -324.155097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2017 -0.7682 0.0068 6.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7965 -39.0450 -42.5367 -6.1112 -0.0070 0.0113

Report data Creative Commons License
This HTML file Creative Commons License