GENERAL INFO

Title: 000273130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4
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: -628.236595996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9479 -1.1906 0.3415 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9330 -72.4235 -70.7621 -0.3498 -16.0799 4.5953

JOB |

Energies

Energy Value Units
SCF Done: -628.236612483 Eh
Zero-point correction 0.181024 Eh
Thermal correction to Energy 0.192617 Eh
Thermal correction to Enthalpy 0.193561 Eh
Thermal correction to Gibbs Free Energy 0.141819 Eh
Sum of electronic and zero-point Energies -628.055589 Eh
Sum of electronic and thermal Energies -628.043996 Eh
Sum of electronic and thermal Enthalpies -628.043051 Eh
Sum of electronic and thermal Free Energies -628.094793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7731 1.4557 -0.2519 2.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3587 -73.5720 -68.7798 6.6523 15.0578 -0.9980

Report data Creative Commons License
This HTML file Creative Commons License