GENERAL INFO

Title: 000089961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57678
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: -324.272761120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2860 -1.4527 0.0003 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3068 -44.2084 -42.3352 4.1744 0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -324.272760999 Eh
Zero-point correction 0.111156 Eh
Thermal correction to Energy 0.118186 Eh
Thermal correction to Enthalpy 0.119130 Eh
Thermal correction to Gibbs Free Energy 0.080179 Eh
Sum of electronic and zero-point Energies -324.161605 Eh
Sum of electronic and thermal Energies -324.154575 Eh
Sum of electronic and thermal Enthalpies -324.153631 Eh
Sum of electronic and thermal Free Energies -324.192582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2454 -1.4877 0.0003 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1132 -44.6536 -42.3352 3.9782 -0.0003 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License