GENERAL INFO

Title: 000100573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -794.905419781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8508 6.2901 0.5017 6.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7019 -92.8270 -92.0434 -10.0992 -1.6481 -1.8170

JOB |

Energies

Energy Value Units
SCF Done: -794.905452799 Eh
Zero-point correction 0.238900 Eh
Thermal correction to Energy 0.253447 Eh
Thermal correction to Enthalpy 0.254391 Eh
Thermal correction to Gibbs Free Energy 0.195036 Eh
Sum of electronic and zero-point Energies -794.666553 Eh
Sum of electronic and thermal Energies -794.652006 Eh
Sum of electronic and thermal Enthalpies -794.651062 Eh
Sum of electronic and thermal Free Energies -794.710417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8932 -6.1433 1.3867 6.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2441 -91.7931 -92.8278 -10.1331 3.7108 2.3311

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