GENERAL INFO

Title: 000226100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134127
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: -799.919358883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0058 0.0000 0.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9468 -85.1981 -97.0414 -0.0096 -5.8974 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -799.919342657 Eh
Zero-point correction 0.261386 Eh
Thermal correction to Energy 0.275725 Eh
Thermal correction to Enthalpy 0.276669 Eh
Thermal correction to Gibbs Free Energy 0.220960 Eh
Sum of electronic and zero-point Energies -799.657957 Eh
Sum of electronic and thermal Energies -799.643617 Eh
Sum of electronic and thermal Enthalpies -799.642673 Eh
Sum of electronic and thermal Free Energies -799.698382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0058 0.0000 0.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1455 -85.1981 -96.8435 0.0327 5.5670 -0.0052

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