GENERAL INFO

Title: 000070713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -286.211474992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 0.9165 0.0887 1.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8517 -42.4779 -35.2355 0.1788 0.0225 -0.6962

JOB |

Energies

Energy Value Units
SCF Done: -286.211471839 Eh
Zero-point correction 0.106636 Eh
Thermal correction to Energy 0.112720 Eh
Thermal correction to Enthalpy 0.113664 Eh
Thermal correction to Gibbs Free Energy 0.076854 Eh
Sum of electronic and zero-point Energies -286.104835 Eh
Sum of electronic and thermal Energies -286.098752 Eh
Sum of electronic and thermal Enthalpies -286.097808 Eh
Sum of electronic and thermal Free Energies -286.134618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0591 -0.9153 0.0021 1.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8498 -42.6143 -35.1693 0.0651 0.0042 0.0126

Report data Creative Commons License
This HTML file Creative Commons License