GENERAL INFO

Title: 000151405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -911.531324423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6577 1.9277 2.5728 5.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2922 -109.3380 -109.4072 20.3246 2.4604 3.4227

JOB |

Energies

Energy Value Units
SCF Done: -911.531343269 Eh
Zero-point correction 0.299146 Eh
Thermal correction to Energy 0.319097 Eh
Thermal correction to Enthalpy 0.320041 Eh
Thermal correction to Gibbs Free Energy 0.247511 Eh
Sum of electronic and zero-point Energies -911.232197 Eh
Sum of electronic and thermal Energies -911.212246 Eh
Sum of electronic and thermal Enthalpies -911.211302 Eh
Sum of electronic and thermal Free Energies -911.283832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8181 -0.7082 2.8814 5.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2468 -108.3431 -107.0778 14.3383 -7.1264 -4.0820

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