GENERAL INFO

Title: 000096821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63962
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: -645.469612672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8901 1.0729 0.3538 3.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2264 -62.0246 -78.2506 -0.9490 -4.3902 1.6163

JOB |

Energies

Energy Value Units
SCF Done: -645.469626671 Eh
Zero-point correction 0.190320 Eh
Thermal correction to Energy 0.204559 Eh
Thermal correction to Enthalpy 0.205503 Eh
Thermal correction to Gibbs Free Energy 0.148043 Eh
Sum of electronic and zero-point Energies -645.279306 Eh
Sum of electronic and thermal Energies -645.265067 Eh
Sum of electronic and thermal Enthalpies -645.264123 Eh
Sum of electronic and thermal Free Energies -645.321583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8811 1.1523 -0.0374 3.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1920 -62.6046 -77.8687 -1.9797 -3.8095 -3.2937

Report data Creative Commons License
This HTML file Creative Commons License