GENERAL INFO

Title: 000220568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O4
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: -644.189814605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0058 -0.0055 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7852 -73.2958 -77.6488 -0.7906 -8.1876 -5.9880

JOB |

Energies

Energy Value Units
SCF Done: -644.189834626 Eh
Zero-point correction 0.164592 Eh
Thermal correction to Energy 0.178576 Eh
Thermal correction to Enthalpy 0.179520 Eh
Thermal correction to Gibbs Free Energy 0.120946 Eh
Sum of electronic and zero-point Energies -644.025243 Eh
Sum of electronic and thermal Energies -644.011259 Eh
Sum of electronic and thermal Enthalpies -644.010314 Eh
Sum of electronic and thermal Free Energies -644.068889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0004 0.0081 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1784 -80.6823 -69.8671 8.4535 4.1755 -2.2982

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