GENERAL INFO

Title: 000079470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -563.809222202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7810 3.1604 -0.0003 3.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3151 -73.8165 -71.6637 -8.2639 0.0024 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -563.809215975 Eh
Zero-point correction 0.129358 Eh
Thermal correction to Energy 0.138282 Eh
Thermal correction to Enthalpy 0.139226 Eh
Thermal correction to Gibbs Free Energy 0.095405 Eh
Sum of electronic and zero-point Energies -563.679858 Eh
Sum of electronic and thermal Energies -563.670934 Eh
Sum of electronic and thermal Enthalpies -563.669990 Eh
Sum of electronic and thermal Free Energies -563.713811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6520 -3.1894 0.0003 3.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6104 -74.4100 -71.6637 7.0111 -0.0025 -0.0001

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