GENERAL INFO

Title: 000175496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 2
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: -360.102859590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2255 -0.6898 -0.1884 1.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8834 -36.5262 -42.5190 6.3266 2.3453 -1.1591

JOB |

Energies

Energy Value Units
SCF Done: -360.102844830 Eh
Zero-point correction 0.085370 Eh
Thermal correction to Energy 0.093158 Eh
Thermal correction to Enthalpy 0.094102 Eh
Thermal correction to Gibbs Free Energy 0.053190 Eh
Sum of electronic and zero-point Energies -360.017475 Eh
Sum of electronic and thermal Energies -360.009687 Eh
Sum of electronic and thermal Enthalpies -360.008743 Eh
Sum of electronic and thermal Free Energies -360.049654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0818 -0.8622 -0.3160 1.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3759 -38.2587 -43.0292 5.5978 2.4437 -1.3994

Report data Creative Commons License
This HTML file Creative Commons License