GENERAL INFO

Title: 000146365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 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: -1096.07534803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3426 8.0277 -6.3316 10.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7517 -146.4752 -131.2405 -38.5121 -12.4610 15.2437

JOB |

Energies

Energy Value Units
SCF Done: -1096.07528023 Eh
Zero-point correction 0.312034 Eh
Thermal correction to Energy 0.334915 Eh
Thermal correction to Enthalpy 0.335859 Eh
Thermal correction to Gibbs Free Energy 0.256878 Eh
Sum of electronic and zero-point Energies -1095.763246 Eh
Sum of electronic and thermal Energies -1095.740366 Eh
Sum of electronic and thermal Enthalpies -1095.739421 Eh
Sum of electronic and thermal Free Energies -1095.818402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3397 -8.1596 -6.1612 10.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6585 -162.8734 -133.1752 -31.4298 5.4788 -6.8215

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