GENERAL INFO

Title: 000127086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -717.802449362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5725 -0.4471 3.3613 4.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6570 -90.2571 -78.1540 8.9562 -10.3802 -0.2276

JOB |

Energies

Energy Value Units
SCF Done: -717.802448813 Eh
Zero-point correction 0.203599 Eh
Thermal correction to Energy 0.219113 Eh
Thermal correction to Enthalpy 0.220057 Eh
Thermal correction to Gibbs Free Energy 0.160022 Eh
Sum of electronic and zero-point Energies -717.598850 Eh
Sum of electronic and thermal Energies -717.583336 Eh
Sum of electronic and thermal Enthalpies -717.582392 Eh
Sum of electronic and thermal Free Energies -717.642426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6603 -0.8203 -3.2194 4.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0517 -90.9681 -80.6616 -3.6741 11.3085 4.8350

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