GENERAL INFO

Title: 000274424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO4
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: -627.040812434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0909 -2.0220 -0.5765 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9667 -64.8646 -79.2775 8.0951 3.8935 -2.5682

JOB |

Energies

Energy Value Units
SCF Done: -627.040764154 Eh
Zero-point correction 0.157983 Eh
Thermal correction to Energy 0.169283 Eh
Thermal correction to Enthalpy 0.170227 Eh
Thermal correction to Gibbs Free Energy 0.119640 Eh
Sum of electronic and zero-point Energies -626.882781 Eh
Sum of electronic and thermal Energies -626.871481 Eh
Sum of electronic and thermal Enthalpies -626.870537 Eh
Sum of electronic and thermal Free Energies -626.921125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 1.3817 0.2874 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4955 -73.1656 -74.4398 5.5173 1.0106 6.9016

Report data Creative Commons License
This HTML file Creative Commons License