GENERAL INFO

Title: 000152837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -680.541197959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4677 -0.5017 2.4818 8.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2429 -83.0370 -81.5120 0.5067 4.0156 2.5699

JOB |

Energies

Energy Value Units
SCF Done: -680.541253733 Eh
Zero-point correction 0.206637 Eh
Thermal correction to Energy 0.219278 Eh
Thermal correction to Enthalpy 0.220222 Eh
Thermal correction to Gibbs Free Energy 0.165573 Eh
Sum of electronic and zero-point Energies -680.334616 Eh
Sum of electronic and thermal Energies -680.321975 Eh
Sum of electronic and thermal Enthalpies -680.321031 Eh
Sum of electronic and thermal Free Energies -680.375681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4987 2.3818 -0.4559 8.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3552 -83.7314 -80.3809 3.0836 -1.8194 -2.1762

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