GENERAL INFO

Title: 000253880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O4
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: -760.855528148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3327 2.6933 -0.1814 3.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1588 -85.7894 -93.7035 -9.1405 -8.8229 -3.0790

JOB |

Energies

Energy Value Units
SCF Done: -760.855555235 Eh
Zero-point correction 0.229475 Eh
Thermal correction to Energy 0.245987 Eh
Thermal correction to Enthalpy 0.246931 Eh
Thermal correction to Gibbs Free Energy 0.184244 Eh
Sum of electronic and zero-point Energies -760.626080 Eh
Sum of electronic and thermal Energies -760.609568 Eh
Sum of electronic and thermal Enthalpies -760.608624 Eh
Sum of electronic and thermal Free Energies -760.671311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4117 2.6558 0.1286 3.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7732 -86.1623 -93.8076 10.1737 -8.8771 3.1583

Report data Creative Commons License
This HTML file Creative Commons License