GENERAL INFO

Title: 000077577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58675
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: -645.297364949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0378 0.0000 1.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6649 -73.9913 -66.6145 0.0012 8.0898 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -645.297347073 Eh
Zero-point correction 0.187483 Eh
Thermal correction to Energy 0.200855 Eh
Thermal correction to Enthalpy 0.201799 Eh
Thermal correction to Gibbs Free Energy 0.148682 Eh
Sum of electronic and zero-point Energies -645.109864 Eh
Sum of electronic and thermal Energies -645.096492 Eh
Sum of electronic and thermal Enthalpies -645.095548 Eh
Sum of electronic and thermal Free Energies -645.148665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.0377 0.0006 1.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5240 -73.8704 -65.7545 0.0049 -6.6372 -0.0056

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