GENERAL INFO

Title: 000133895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 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: -948.563388668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6444 2.9661 0.8950 3.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5451 -125.0725 -107.2837 -28.9769 -0.9004 -1.1036

JOB |

Energies

Energy Value Units
SCF Done: -948.563396686 Eh
Zero-point correction 0.297904 Eh
Thermal correction to Energy 0.316552 Eh
Thermal correction to Enthalpy 0.317496 Eh
Thermal correction to Gibbs Free Energy 0.249374 Eh
Sum of electronic and zero-point Energies -948.265493 Eh
Sum of electronic and thermal Energies -948.246845 Eh
Sum of electronic and thermal Enthalpies -948.245901 Eh
Sum of electronic and thermal Free Energies -948.314023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7035 -2.9748 -0.7423 3.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1691 -123.8925 -107.1871 29.3656 -0.5537 -0.3795

Report data Creative Commons License
This HTML file Creative Commons License