GENERAL INFO

Title: 000039148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 O 3
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: -1020.94632339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8151 -0.4729 0.5393 1.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2164 -128.4425 -130.9094 -4.0195 -4.8575 4.7480

JOB |

Energies

Energy Value Units
SCF Done: -1020.94634243 Eh
Zero-point correction 0.311253 Eh
Thermal correction to Energy 0.330997 Eh
Thermal correction to Enthalpy 0.331941 Eh
Thermal correction to Gibbs Free Energy 0.262946 Eh
Sum of electronic and zero-point Energies -1020.635089 Eh
Sum of electronic and thermal Energies -1020.615345 Eh
Sum of electronic and thermal Enthalpies -1020.614401 Eh
Sum of electronic and thermal Free Energies -1020.683396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8120 0.6027 -0.4019 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6070 -132.3560 -127.6365 0.8437 4.5543 3.9930

Report data Creative Commons License
This HTML file Creative Commons License