GENERAL INFO

Title: 000190244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 1
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: -564.928340690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6762 5.2292 2.0974 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7150 -70.7995 -73.3007 1.1553 -6.5780 3.3620

JOB |

Energies

Energy Value Units
SCF Done: -564.928316321 Eh
Zero-point correction 0.147831 Eh
Thermal correction to Energy 0.158987 Eh
Thermal correction to Enthalpy 0.159931 Eh
Thermal correction to Gibbs Free Energy 0.110413 Eh
Sum of electronic and zero-point Energies -564.780485 Eh
Sum of electronic and thermal Energies -564.769330 Eh
Sum of electronic and thermal Enthalpies -564.768385 Eh
Sum of electronic and thermal Free Energies -564.817904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1185 -4.5431 -2.9229 6.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6473 -72.4616 -72.9558 -1.3907 6.8392 2.6712

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