GENERAL INFO

Title: 000102807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -758.216284645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5901 -0.0970 2.5488 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4591 -96.2443 -83.5282 7.0912 17.3732 0.8096

JOB |

Energies

Energy Value Units
SCF Done: -758.216269729 Eh
Zero-point correction 0.252568 Eh
Thermal correction to Energy 0.270428 Eh
Thermal correction to Enthalpy 0.271372 Eh
Thermal correction to Gibbs Free Energy 0.204006 Eh
Sum of electronic and zero-point Energies -757.963702 Eh
Sum of electronic and thermal Energies -757.945842 Eh
Sum of electronic and thermal Enthalpies -757.944897 Eh
Sum of electronic and thermal Free Energies -758.012263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5148 -0.0115 2.6533 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9938 -96.2286 -84.7122 7.5281 16.9708 0.9315

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