GENERAL INFO

Title: 000235151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O4
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: -645.486599863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.6221 -0.0055 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5562 -70.7100 -70.2778 -0.0065 -2.6678 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -645.486601050 Eh
Zero-point correction 0.191587 Eh
Thermal correction to Energy 0.206009 Eh
Thermal correction to Enthalpy 0.206953 Eh
Thermal correction to Gibbs Free Energy 0.147268 Eh
Sum of electronic and zero-point Energies -645.295014 Eh
Sum of electronic and thermal Energies -645.280592 Eh
Sum of electronic and thermal Enthalpies -645.279648 Eh
Sum of electronic and thermal Free Energies -645.339333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 2.6221 0.0013 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5789 -70.9846 -70.2552 0.0027 -2.6877 -0.0016

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