GENERAL INFO

Title: 000281966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O4
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: -800.041011162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4239 0.0023 -0.0001 0.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2010 -101.0323 -92.2348 -0.0833 -0.0370 -11.7656

JOB |

Energies

Energy Value Units
SCF Done: -800.041020771 Eh
Zero-point correction 0.258260 Eh
Thermal correction to Energy 0.275370 Eh
Thermal correction to Enthalpy 0.276315 Eh
Thermal correction to Gibbs Free Energy 0.211709 Eh
Sum of electronic and zero-point Energies -799.782761 Eh
Sum of electronic and thermal Energies -799.765650 Eh
Sum of electronic and thermal Enthalpies -799.764706 Eh
Sum of electronic and thermal Free Energies -799.829312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.4240 0.0004 0.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3191 -77.9675 -98.9490 0.0077 -12.3456 0.0065

Report data Creative Commons License
This HTML file Creative Commons License