GENERAL INFO

Title: 000145367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 4 O 2
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: -683.044719990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0009 -3.4982 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6590 -74.5948 -82.6712 13.4462 0.0042 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -683.044738918 Eh
Zero-point correction 0.250640 Eh
Thermal correction to Energy 0.266087 Eh
Thermal correction to Enthalpy 0.267031 Eh
Thermal correction to Gibbs Free Energy 0.208510 Eh
Sum of electronic and zero-point Energies -682.794099 Eh
Sum of electronic and thermal Energies -682.778652 Eh
Sum of electronic and thermal Enthalpies -682.777708 Eh
Sum of electronic and thermal Free Energies -682.836229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0009 -3.4986 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5672 -79.6885 -82.7417 17.1080 -0.0043 0.0012

Report data Creative Commons License
This HTML file Creative Commons License