GENERAL INFO

Title: 000041793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -986.579999177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2471 2.1515 0.1924 9.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1032 -131.6949 -121.3849 -2.2590 -1.2029 -9.0426

JOB |

Energies

Energy Value Units
SCF Done: -986.579967732 Eh
Zero-point correction 0.301086 Eh
Thermal correction to Energy 0.321570 Eh
Thermal correction to Enthalpy 0.322514 Eh
Thermal correction to Gibbs Free Energy 0.249244 Eh
Sum of electronic and zero-point Energies -986.278882 Eh
Sum of electronic and thermal Energies -986.258398 Eh
Sum of electronic and thermal Enthalpies -986.257453 Eh
Sum of electronic and thermal Free Energies -986.330723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2905 -1.9602 -0.1556 9.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5141 -136.2822 -116.8259 -2.5697 -0.4080 3.4870

Report data Creative Commons License
This HTML file Creative Commons License