GENERAL INFO

Title: 000095498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -679.446477855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4926 -3.5220 4.3830 7.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7272 -79.3212 -85.8438 8.0970 5.1087 -0.2249

JOB |

Energies

Energy Value Units
SCF Done: -679.446427407 Eh
Zero-point correction 0.180607 Eh
Thermal correction to Energy 0.195379 Eh
Thermal correction to Enthalpy 0.196323 Eh
Thermal correction to Gibbs Free Energy 0.138165 Eh
Sum of electronic and zero-point Energies -679.265821 Eh
Sum of electronic and thermal Energies -679.251048 Eh
Sum of electronic and thermal Enthalpies -679.250104 Eh
Sum of electronic and thermal Free Energies -679.308263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9453 5.1403 0.1155 7.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7738 -84.4584 -85.2055 -1.4187 -12.8515 1.9886

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