GENERAL INFO

Title: 000061975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 4
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: -645.447978717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0013 0.2556 0.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5312 -77.2349 -74.0155 -9.3786 -0.0592 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -645.447992632 Eh
Zero-point correction 0.190042 Eh
Thermal correction to Energy 0.203905 Eh
Thermal correction to Enthalpy 0.204849 Eh
Thermal correction to Gibbs Free Energy 0.146596 Eh
Sum of electronic and zero-point Energies -645.257951 Eh
Sum of electronic and thermal Energies -645.244087 Eh
Sum of electronic and thermal Enthalpies -645.243143 Eh
Sum of electronic and thermal Free Energies -645.301397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0008 0.2556 0.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2623 -77.5042 -74.0931 -9.0285 0.0058 0.0026

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