GENERAL INFO

Title: 000245852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N4O4
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: -989.207729599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0023 -0.0043 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0446 -123.4110 -119.4341 -93.7095 53.1637 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -989.207668109 Eh
Zero-point correction 0.346577 Eh
Thermal correction to Energy 0.370451 Eh
Thermal correction to Enthalpy 0.371395 Eh
Thermal correction to Gibbs Free Energy 0.285521 Eh
Sum of electronic and zero-point Energies -988.861091 Eh
Sum of electronic and thermal Energies -988.837217 Eh
Sum of electronic and thermal Enthalpies -988.836273 Eh
Sum of electronic and thermal Free Energies -988.922147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0006 -0.0048 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1931 -123.6782 -119.0188 -106.4870 -15.7167 4.4091

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