GENERAL INFO

Title: 000061180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 N 4 O 6
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: -745.371444560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1359 0.0786 0.0483 0.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6717 -71.8595 -71.1142 -1.7082 -0.9140 -0.5230

JOB |

Energies

Energy Value Units
SCF Done: -745.371454160 Eh
Zero-point correction 0.045140 Eh
Thermal correction to Energy 0.056852 Eh
Thermal correction to Enthalpy 0.057796 Eh
Thermal correction to Gibbs Free Energy 0.005747 Eh
Sum of electronic and zero-point Energies -745.326314 Eh
Sum of electronic and thermal Energies -745.314602 Eh
Sum of electronic and thermal Enthalpies -745.313658 Eh
Sum of electronic and thermal Free Energies -745.365707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -0.0002 0.1641 0.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8442 -70.8157 -74.9648 -0.0171 -0.0563 0.0115

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